4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid

C27H23ClN2O5 — CID 5042885

IUPAC4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(C=C(C#N)C(=O)NCc2ccccc2)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H23ClN2O5/c1-2-34-24-14-20(12-22(15-29)26(31)30-16-18-6-4-3-5-7-18)13-23(28)25(24)35-17-19-8-10-21(11-9-19)27(32)33/h3-14H,2,16-17H2,1H3,(H,30,31)(H,32,33)
InChIKeyCDFVQDPXAUASER-UHFFFAOYSA-N
MW490.94 g/mol
LogP5.24
Rot. Bonds10

About 4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid

4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 5042885) has the molecular formula C27H23ClN2O5 and a molecular weight of 490.94 g/mol. Its IUPAC name is 4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
PubChem CID5042885
Molecular FormulaC27H23ClN2O5
Molecular Weight490.94 g/mol
Exact Mass490.13
IUPAC Name4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(C=C(C#N)C(=O)NCc2ccccc2)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H23ClN2O5/c1-2-34-24-14-20(12-22(15-29)26(31)30-16-18-6-4-3-5-7-18)13-23(28)25(24)35-17-19-8-10-21(11-9-19)27(32)33/h3-14H,2,16-17H2,1H3,(H,30,31)(H,32,33)
InChIKeyCDFVQDPXAUASER-UHFFFAOYSA-N
XLogP5.24
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.94
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126251988
(Z)-3-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126235969
4-[[2-chloro-4-[2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 3828726
3-[[(Z)-3-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 124550113
(E)-N-benzyl-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126064588
(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
CID 7515561
N-benzyl-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879719
(Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide
CID 124656992
2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid
CID 1268969
(Z)-N-carbamoyl-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-cyanoprop-2-enamide
CID 126252520
2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid
CID 126048317
4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126238666

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid (CID 5042885) is 4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid is CCOc1cc(C=C(C#N)C(=O)NCc2ccccc2)cc(Cl)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid?
The InChIKey is CDFVQDPXAUASER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O5/c1-2-34-24-14-20(12-22(15-29)26(31)30-16-18-6-4-3-5-7-18)13-23(28)25(24)35-17-19-8-10-21(11-9-19)27(32)33/h3-14H,2,16-17H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid?
4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 490.94 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 5042885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).