2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-phenoxybenzoic acid

C22H15Cl2NO4 — CID 67343527

IUPAC2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-phenoxybenzoic acid
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1cc(Oc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C22H15Cl2NO4/c23-18-10-6-14(12-19(18)24)7-11-21(26)25-20-13-16(8-9-17(20)22(27)28)29-15-4-2-1-3-5-15/h1-13H,(H,25,26)(H,27,28)/b11-7+
InChIKeyQSLYOMBGNQJEQI-YRNVUSSQSA-N
MW428.27 g/mol
LogP6.14
Rot. Bonds6

About 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-phenoxybenzoic acid

2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-phenoxybenzoic acid (PubChem CID 67343527) has the molecular formula C22H15Cl2NO4 and a molecular weight of 428.27 g/mol. Its IUPAC name is 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-phenoxybenzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-phenoxybenzoic acid
PubChem CID67343527
Molecular FormulaC22H15Cl2NO4
Molecular Weight428.27 g/mol
Exact Mass427.04
IUPAC Name2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-phenoxybenzoic acid
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1cc(Oc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C22H15Cl2NO4/c23-18-10-6-14(12-19(18)24)7-11-21(26)25-20-13-16(8-9-17(20)22(27)28)29-15-4-2-1-3-5-15/h1-13H,(H,25,26)(H,27,28)/b11-7+
InChIKeyQSLYOMBGNQJEQI-YRNVUSSQSA-N
XLogP6.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.27
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid
CID 69331362
2-[(3,5-dichlorobenzoyl)amino]-4-phenoxybenzoic acid
CID 67344063
(E)-N-(2-acetamido-5-methoxyphenyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 60576632
4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164612116
2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 18863167
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid
CID 67342565
N-(2-benzoyl-4-chlorophenyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4184511
(2,2,2-trifluoroacetyl) 4-phenoxy-2-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]benzoate
CID 140539358
3-(4-chlorophenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 892966
2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43171494
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid
CID 67344097
N-(2-chloro-3-pyridinyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4676638

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-phenoxybenzoic acid?
The IUPAC name of 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-phenoxybenzoic acid (CID 67343527) is 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-phenoxybenzoic acid.
What is the SMILES notation for 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-phenoxybenzoic acid?
The canonical SMILES for 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-phenoxybenzoic acid is O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1cc(Oc2ccccc2)ccc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-phenoxybenzoic acid?
The InChIKey is QSLYOMBGNQJEQI-YRNVUSSQSA-N. The full InChI is InChI=1S/C22H15Cl2NO4/c23-18-10-6-14(12-19(18)24)7-11-21(26)25-20-13-16(8-9-17(20)22(27)28)29-15-4-2-1-3-5-15/h1-13H,(H,25,26)(H,27,28)/b11-7+.
What are the key properties of 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-phenoxybenzoic acid?
2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-phenoxybenzoic acid has a molecular weight of 428.27 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-phenoxybenzoic acid is sourced from PubChem (CID 67343527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).