2-[2-chloro-6-[1-(2-methylanilino)ethenyl]phenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid

C34H33ClN2O4 — CID 142531635

IUPAC2-[2-chloro-6-[1-(2-methylanilino)ethenyl]phenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid
SMILESC=C(Nc1ccccc1C)c1cccc(Cl)c1-c1ccc(C(=O)NC(CCC)c2ccccc2OC)cc1C(=O)O
InChIInChI=1S/C34H33ClN2O4/c1-5-11-30(26-13-7-9-17-31(26)41-4)37-33(38)23-18-19-25(27(20-23)34(39)40)32-24(14-10-15-28(32)35)22(3)36-29-16-8-6-12-21(29)2/h6-10,12-20,30,36H,3,5,11H2,1-2,4H3,(H,37,38)(H,39,40)
InChIKeyQYJWVSOJUFMXGK-UHFFFAOYSA-N
MW569.10 g/mol
LogP8.38
Rot. Bonds11

About 2-[2-chloro-6-[1-(2-methylanilino)ethenyl]phenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid

2-[2-chloro-6-[1-(2-methylanilino)ethenyl]phenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid (PubChem CID 142531635) has the molecular formula C34H33ClN2O4 and a molecular weight of 569.10 g/mol. Its IUPAC name is 2-[2-chloro-6-[1-(2-methylanilino)ethenyl]phenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-chloro-6-[1-(2-methylanilino)ethenyl]phenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid
PubChem CID142531635
Molecular FormulaC34H33ClN2O4
Molecular Weight569.10 g/mol
Exact Mass568.21
IUPAC Name2-[2-chloro-6-[1-(2-methylanilino)ethenyl]phenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid
SMILESC=C(Nc1ccccc1C)c1cccc(Cl)c1-c1ccc(C(=O)NC(CCC)c2ccccc2OC)cc1C(=O)O
InChIInChI=1S/C34H33ClN2O4/c1-5-11-30(26-13-7-9-17-31(26)41-4)37-33(38)23-18-19-25(27(20-23)34(39)40)32-24(14-10-15-28(32)35)22(3)36-29-16-8-6-12-21(29)2/h6-10,12-20,30,36H,3,5,11H2,1-2,4H3,(H,37,38)(H,39,40)
InChIKeyQYJWVSOJUFMXGK-UHFFFAOYSA-N
XLogP8.38
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.10
LogP ≤ 58.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-[1-(2-methylanilino)ethenyl]phenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid?
The IUPAC name of 2-[2-chloro-6-[1-(2-methylanilino)ethenyl]phenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid (CID 142531635) is 2-[2-chloro-6-[1-(2-methylanilino)ethenyl]phenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-chloro-6-[1-(2-methylanilino)ethenyl]phenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[2-chloro-6-[1-(2-methylanilino)ethenyl]phenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid is C=C(Nc1ccccc1C)c1cccc(Cl)c1-c1ccc(C(=O)NC(CCC)c2ccccc2OC)cc1C(=O)O.
What is the InChIKey of 2-[2-chloro-6-[1-(2-methylanilino)ethenyl]phenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid?
The InChIKey is QYJWVSOJUFMXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN2O4/c1-5-11-30(26-13-7-9-17-31(26)41-4)37-33(38)23-18-19-25(27(20-23)34(39)40)32-24(14-10-15-28(32)35)22(3)36-29-16-8-6-12-21(29)2/h6-10,12-20,30,36H,3,5,11H2,1-2,4H3,(H,37,38)(H,39,40).
What are the key properties of 2-[2-chloro-6-[1-(2-methylanilino)ethenyl]phenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid?
2-[2-chloro-6-[1-(2-methylanilino)ethenyl]phenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid has a molecular weight of 569.10 g/mol, XLogP of 8.38, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-[1-(2-methylanilino)ethenyl]phenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid is sourced from PubChem (CID 142531635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).