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Chemical ID: 6596542

Chemical ID:

6596542

Name [?]:

(4-methoxyphenyl)carbamoylmethyl 4-formylbenzoate

SMILES [?]:

COc1ccc(cc1)NC(=O)COC(=O)c2ccc(cc2)C=O

InChi [?]:

InChI=1/C17H15NO5/c1-22-15-8-6-14(7-9-15)18-16(20)11-23-17(21)13-4-2-12(10-19)3-5-13/h2-10H,11H2,1H3,(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,18,20,17,21,5,7,4,8,22,12,19,16,6,3,10,14,9,23,11,15,2,13/E:(2,3)(4,5)(6,7)(8,9)/rA:23nCOCCCCCCNCOCOCOCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅NO₅
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	7.58739
Area:	539.206
Solvation:	-5.89277
Coulombic:	-54.5558

Bond Count [?]

All:	24
Single:	15
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	313.305
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.31
LogP (Chemaxon):	2.1

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value