2-chloro-5-[[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enoyl]amino]benzoic acid

C27H26ClNO4 — CID 10298471

IUPAC2-chloro-5-[[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(OCCCCCc2ccccc2)cc1)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C27H26ClNO4/c28-25-16-13-22(19-24(25)27(31)32)29-26(30)17-12-21-10-14-23(15-11-21)33-18-6-2-5-9-20-7-3-1-4-8-20/h1,3-4,7-8,10-17,19H,2,5-6,9,18H2,(H,29,30)(H,31,32)/b17-12+
InChIKeyGPHYFIFMKGQLKR-SFQUDFHCSA-N
MW463.96 g/mol
LogP6.48
Rot. Bonds11

About 2-chloro-5-[[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enoyl]amino]benzoic acid

2-chloro-5-[[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enoyl]amino]benzoic acid (PubChem CID 10298471) has the molecular formula C27H26ClNO4 and a molecular weight of 463.96 g/mol. Its IUPAC name is 2-chloro-5-[[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enoyl]amino]benzoic acid
PubChem CID10298471
Molecular FormulaC27H26ClNO4
Molecular Weight463.96 g/mol
Exact Mass463.16
IUPAC Name2-chloro-5-[[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(OCCCCCc2ccccc2)cc1)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C27H26ClNO4/c28-25-16-13-22(19-24(25)27(31)32)29-26(30)17-12-21-10-14-23(15-11-21)33-18-6-2-5-9-20-7-3-1-4-8-20/h1,3-4,7-8,10-17,19H,2,5-6,9,18H2,(H,29,30)(H,31,32)/b17-12+
InChIKeyGPHYFIFMKGQLKR-SFQUDFHCSA-N
XLogP6.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.96
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-amino-4-chlorophenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 28867666
3-[[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]amino]propanoic acid
CID 10109549
(E)-3-(4-chlorophenyl)-N-[3-(2-phenoxyethoxy)phenyl]prop-2-enamide
CID 17195517
(E)-N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide
CID 135337273
N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide
CID 142433214
2-(dimethylamino)-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid
CID 10205705
N-(4-hexoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 4939379
2-chloro-5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 84555269
N-[3-benzoyl-4-[3-(4-propoxyphenyl)prop-2-enoyl]phenyl]-3-(4-propoxyphenyl)prop-2-enamide
CID 168806016
2-chloro-5-[[(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoyl]amino]-N-methylbenzamide
CID 55836267
3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164614216
N-[4-(4-phenylbutoxy)phenyl]acetamide
CID 143188438

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enoyl]amino]benzoic acid (CID 10298471) is 2-chloro-5-[[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccc(OCCCCCc2ccccc2)cc1)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is GPHYFIFMKGQLKR-SFQUDFHCSA-N. The full InChI is InChI=1S/C27H26ClNO4/c28-25-16-13-22(19-24(25)27(31)32)29-26(30)17-12-21-10-14-23(15-11-21)33-18-6-2-5-9-20-7-3-1-4-8-20/h1,3-4,7-8,10-17,19H,2,5-6,9,18H2,(H,29,30)(H,31,32)/b17-12+.
What are the key properties of 2-chloro-5-[[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enoyl]amino]benzoic acid?
2-chloro-5-[[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 463.96 g/mol, XLogP of 6.48, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 10298471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).