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Chemical ID: 6631194

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)Cc3cccc4c3cccc4

Chemical ID:

6631194

Name [?]:

[4-[[2-(1-naphthyl)acetyl]aminoiminomethyl]phenyl] 4-propoxybenzoate

SMILES [?]:

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)Cc3cccc4c3cccc4

InChi [?]:

InChI=1/C29H26N2O4/c1-2-18-34-25-16-12-23(13-17-25)29(33)35-26-14-10-21(11-15-26)20-30-31-28(32)19-24-8-5-7-22-6-3-4-9-27(22)24/h3-17,20H,2,18-19H2,1H3,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,2,34,33,28,35,29,27,32,16,18,7,9,15,19,6,10,3,25,20,17,30,8,26,5,14,31,23,11,21,22,24,12,4,13/E:(10,11)(12,13)(14,15)(16,17)/rA:35nCCCOCCCCCCCOOCCCCCCCNNCOCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s31;d32;s33;s30d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₆N₂O₄
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6022
Area:	749.599
Solvation:	-6.13781
Coulombic:	-47.3294

Bond Count [?]

All:	38
Single:	24
Double:	14
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	466.528
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.27
LogP (Chemaxon):	6.15

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value