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Chemical ID: 4446834

Chemical ID:

4446834

Name [?]:

3-[2-(phenylcarbamoylmethoxy)phenyl]prop-2-enoic acid

SMILES [?]:

c1ccc(cc1)NC(=O)COc2ccccc2C=CC(=O)O

InChi [?]:

InChI=1/C17H15NO4/c19-16(18-14-7-2-1-3-8-14)12-22-15-9-5-4-6-13(15)10-11-17(20)21/h1-11H,12H2,(H,18,19)(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,2,6,15,14,16,3,5,13,18,19,10,17,4,12,8,20,7,9,21,22,11/E:(2,3)(7,8)(20,21)/rA:22nCCCCCCNCOCOCCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s17;w18;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅NO₄
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	7.48647
Area:	499.209
Solvation:	-4.99375
Coulombic:	-55.9767

Bond Count [?]

All:	23
Single:	14
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	297.305
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.56
LogP (Chemaxon):	2.98

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