4-[3,3-bis(2-chlorophenyl)prop-2-enoylamino]benzoic acid

C22H15Cl2NO3 — CID 70501127

IUPAC4-[3,3-bis(2-chlorophenyl)prop-2-enoylamino]benzoic acid
SMILESO=C(C=C(c1ccccc1Cl)c1ccccc1Cl)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H15Cl2NO3/c23-19-7-3-1-5-16(19)18(17-6-2-4-8-20(17)24)13-21(26)25-15-11-9-14(10-12-15)22(27)28/h1-13H,(H,25,26)(H,27,28)
InChIKeyPUAOSFBLEQUJHG-UHFFFAOYSA-N
MW412.27 g/mol
LogP5.76
Rot. Bonds5

About 4-[3,3-bis(2-chlorophenyl)prop-2-enoylamino]benzoic acid

4-[3,3-bis(2-chlorophenyl)prop-2-enoylamino]benzoic acid (PubChem CID 70501127) has the molecular formula C22H15Cl2NO3 and a molecular weight of 412.27 g/mol. Its IUPAC name is 4-[3,3-bis(2-chlorophenyl)prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name4-[3,3-bis(2-chlorophenyl)prop-2-enoylamino]benzoic acid
PubChem CID70501127
Molecular FormulaC22H15Cl2NO3
Molecular Weight412.27 g/mol
Exact Mass411.04
IUPAC Name4-[3,3-bis(2-chlorophenyl)prop-2-enoylamino]benzoic acid
SMILESO=C(C=C(c1ccccc1Cl)c1ccccc1Cl)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H15Cl2NO3/c23-19-7-3-1-5-16(19)18(17-6-2-4-8-20(17)24)13-21(26)25-15-11-9-14(10-12-15)22(27)28/h1-13H,(H,25,26)(H,27,28)
InChIKeyPUAOSFBLEQUJHG-UHFFFAOYSA-N
XLogP5.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.27
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4-[(2-methylbenzoyl)amino]benzoic acid
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2-chloro-5-[(4,4,4-trichloro-3-hydroxybut-2-enoyl)amino]benzoic acid
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3,3-bis(2-chlorophenyl)prop-2-enenitrile
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2-(2-chlorophenyl)-2-oxo-N-phenylacetamide
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Frequently Asked Questions

What is the IUPAC name of 4-[3,3-bis(2-chlorophenyl)prop-2-enoylamino]benzoic acid?
The IUPAC name of 4-[3,3-bis(2-chlorophenyl)prop-2-enoylamino]benzoic acid (CID 70501127) is 4-[3,3-bis(2-chlorophenyl)prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 4-[3,3-bis(2-chlorophenyl)prop-2-enoylamino]benzoic acid?
The canonical SMILES for 4-[3,3-bis(2-chlorophenyl)prop-2-enoylamino]benzoic acid is O=C(C=C(c1ccccc1Cl)c1ccccc1Cl)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3,3-bis(2-chlorophenyl)prop-2-enoylamino]benzoic acid?
The InChIKey is PUAOSFBLEQUJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2NO3/c23-19-7-3-1-5-16(19)18(17-6-2-4-8-20(17)24)13-21(26)25-15-11-9-14(10-12-15)22(27)28/h1-13H,(H,25,26)(H,27,28).
What are the key properties of 4-[3,3-bis(2-chlorophenyl)prop-2-enoylamino]benzoic acid?
4-[3,3-bis(2-chlorophenyl)prop-2-enoylamino]benzoic acid has a molecular weight of 412.27 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-bis(2-chlorophenyl)prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 70501127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).