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Chemical ID: 4488624

Chemical ID:

4488624

Name [?]:

[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] butanoate

SMILES [?]:

CCCC(=O)Oc1ccc(cc1)C(=O)Nc2ccc(cc2C)C

InChi [?]:

InChI=1/C19H21NO3/c1-4-5-18(21)23-16-9-7-15(8-10-16)19(22)20-17-11-6-13(2)12-14(17)3/h6-12H,4-5H2,1-3H3,(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,23,22,2,3,18,9,11,8,12,17,20,19,21,10,7,16,4,13,15,5,14,6/E:(7,8)(9,10)/rA:23nCCCCOOCCCCCCCONCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;d17;s18;d19;d16s20;s21;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₁NO₃
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8704
Area:	545.782
Solvation:	-2.77416
Coulombic:	-40.5142

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	311.375
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.26
LogP (Chemaxon):	3.91

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value