1-[4-[(3-bromobenzoyl)amino]-3-chlorophenyl]cyclobutane-1-carboxylic acid

C18H15BrClNO3 — CID 137463559

IUPAC1-[4-[(3-bromobenzoyl)amino]-3-chlorophenyl]cyclobutane-1-carboxylic acid
SMILESO=C(Nc1ccc(C2(C(=O)O)CCC2)cc1Cl)c1cccc(Br)c1
InChIInChI=1S/C18H15BrClNO3/c19-13-4-1-3-11(9-13)16(22)21-15-6-5-12(10-14(15)20)18(17(23)24)7-2-8-18/h1,3-6,9-10H,2,7-8H2,(H,21,22)(H,23,24)
InChIKeyJELGOWLMVSFBOV-UHFFFAOYSA-N
MW408.68 g/mol
LogP4.86
Rot. Bonds4

About 1-[4-[(3-bromobenzoyl)amino]-3-chlorophenyl]cyclobutane-1-carboxylic acid

1-[4-[(3-bromobenzoyl)amino]-3-chlorophenyl]cyclobutane-1-carboxylic acid (PubChem CID 137463559) has the molecular formula C18H15BrClNO3 and a molecular weight of 408.68 g/mol. Its IUPAC name is 1-[4-[(3-bromobenzoyl)amino]-3-chlorophenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(3-bromobenzoyl)amino]-3-chlorophenyl]cyclobutane-1-carboxylic acid
PubChem CID137463559
Molecular FormulaC18H15BrClNO3
Molecular Weight408.68 g/mol
Exact Mass406.99
IUPAC Name1-[4-[(3-bromobenzoyl)amino]-3-chlorophenyl]cyclobutane-1-carboxylic acid
SMILESO=C(Nc1ccc(C2(C(=O)O)CCC2)cc1Cl)c1cccc(Br)c1
InChIInChI=1S/C18H15BrClNO3/c19-13-4-1-3-11(9-13)16(22)21-15-6-5-12(10-14(15)20)18(17(23)24)7-2-8-18/h1,3-6,9-10H,2,7-8H2,(H,21,22)(H,23,24)
InChIKeyJELGOWLMVSFBOV-UHFFFAOYSA-N
XLogP4.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.68
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromophenyl)cyclobutane-1-carboxylic acid
CID 16769973
N-(4-acetamido-3-chlorophenyl)-3-bromobenzamide
CID 51321405
N-(5-amino-2-chlorophenyl)-3-bromobenzamide
CID 28866832
3-bromo-N-(2,5-dichlorophenyl)benzamide
CID 765435
3-bromo-N-(4-chloro-2-iodophenyl)benzamide
CID 107626124
2-[2-[(3-bromobenzoyl)amino]phenyl]acetic acid
CID 62537049
3-benzamido-N-(3-bromophenyl)benzamide
CID 1304486
4-bromo-N-(4-bromo-2-chlorophenyl)benzamide
CID 7924398
N-[2-chloro-4-[(1-phenylcyclopropanecarbonyl)amino]phenyl]-3-methylsulfonylbenzamide
CID 24667783
3-bromo-N-[2-(hydrazinecarbonyl)phenyl]benzamide
CID 4101681
1-(3-chloro-4-piperidin-1-ylphenyl)cyclobutane-1-carboxylic acid
CID 117474090
1-(2-bromo-6-chlorophenyl)cyclobutane-1-carboxylic acid
CID 117467914

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-bromobenzoyl)amino]-3-chlorophenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-[(3-bromobenzoyl)amino]-3-chlorophenyl]cyclobutane-1-carboxylic acid (CID 137463559) is 1-[4-[(3-bromobenzoyl)amino]-3-chlorophenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[(3-bromobenzoyl)amino]-3-chlorophenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-[(3-bromobenzoyl)amino]-3-chlorophenyl]cyclobutane-1-carboxylic acid is O=C(Nc1ccc(C2(C(=O)O)CCC2)cc1Cl)c1cccc(Br)c1.
What is the InChIKey of 1-[4-[(3-bromobenzoyl)amino]-3-chlorophenyl]cyclobutane-1-carboxylic acid?
The InChIKey is JELGOWLMVSFBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClNO3/c19-13-4-1-3-11(9-13)16(22)21-15-6-5-12(10-14(15)20)18(17(23)24)7-2-8-18/h1,3-6,9-10H,2,7-8H2,(H,21,22)(H,23,24).
What are the key properties of 1-[4-[(3-bromobenzoyl)amino]-3-chlorophenyl]cyclobutane-1-carboxylic acid?
1-[4-[(3-bromobenzoyl)amino]-3-chlorophenyl]cyclobutane-1-carboxylic acid has a molecular weight of 408.68 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-bromobenzoyl)amino]-3-chlorophenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 137463559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).