5-[(4-bromo-2-chlorophenyl)methoxy]-2-(cyclopropanecarbonylamino)benzoic acid

C18H15BrClNO4 — CID 24994990

IUPAC5-[(4-bromo-2-chlorophenyl)methoxy]-2-(cyclopropanecarbonylamino)benzoic acid
SMILESO=C(O)c1cc(OCc2ccc(Br)cc2Cl)ccc1NC(=O)C1CC1
InChIInChI=1S/C18H15BrClNO4/c19-12-4-3-11(15(20)7-12)9-25-13-5-6-16(14(8-13)18(23)24)21-17(22)10-1-2-10/h3-8,10H,1-2,9H2,(H,21,22)(H,23,24)
InChIKeyNCOMXQAVBADJTD-UHFFFAOYSA-N
MW424.68 g/mol
LogP4.73
Rot. Bonds6

About 5-[(4-bromo-2-chlorophenyl)methoxy]-2-(cyclopropanecarbonylamino)benzoic acid

5-[(4-bromo-2-chlorophenyl)methoxy]-2-(cyclopropanecarbonylamino)benzoic acid (PubChem CID 24994990) has the molecular formula C18H15BrClNO4 and a molecular weight of 424.68 g/mol. Its IUPAC name is 5-[(4-bromo-2-chlorophenyl)methoxy]-2-(cyclopropanecarbonylamino)benzoic acid.

Molecular Properties

Compound Name5-[(4-bromo-2-chlorophenyl)methoxy]-2-(cyclopropanecarbonylamino)benzoic acid
PubChem CID24994990
Molecular FormulaC18H15BrClNO4
Molecular Weight424.68 g/mol
Exact Mass422.99
IUPAC Name5-[(4-bromo-2-chlorophenyl)methoxy]-2-(cyclopropanecarbonylamino)benzoic acid
SMILESO=C(O)c1cc(OCc2ccc(Br)cc2Cl)ccc1NC(=O)C1CC1
InChIInChI=1S/C18H15BrClNO4/c19-12-4-3-11(15(20)7-12)9-25-13-5-6-16(14(8-13)18(23)24)21-17(22)10-1-2-10/h3-8,10H,1-2,9H2,(H,21,22)(H,23,24)
InChIKeyNCOMXQAVBADJTD-UHFFFAOYSA-N
XLogP4.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.68
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-5-[(4-bromo-2-chlorophenyl)methoxy]benzoic acid
CID 107077061
5-[(4-chloro-3-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid
CID 24992129
5-bromo-2-(cyclopentanecarbonylamino)benzoic acid
CID 45434105
5-bromo-2-(cycloheptanecarbonylamino)benzoic acid
CID 63405295
5-[(4-bromo-2-fluorophenyl)methoxy]-2-chlorobenzoic acid
CID 106500714
5-[(4-bromo-2-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid
CID 24992128
4-[(4-bromo-2-chlorophenyl)methoxy]cyclohexane-1-carboxylic acid
CID 114451377
4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674132
5-chloro-2-(cyclobutanecarbonylamino)benzoic acid
CID 16775751
5-bromo-2-[(2-chlorophenyl)carbamoylamino]benzoic acid
CID 62074134
2-amino-5-hydroxybenzoic acid;2-(cyclopropanecarbonylamino)-5-hydroxybenzoic acid
CID 159148469
N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 115598225

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-chlorophenyl)methoxy]-2-(cyclopropanecarbonylamino)benzoic acid?
The IUPAC name of 5-[(4-bromo-2-chlorophenyl)methoxy]-2-(cyclopropanecarbonylamino)benzoic acid (CID 24994990) is 5-[(4-bromo-2-chlorophenyl)methoxy]-2-(cyclopropanecarbonylamino)benzoic acid.
What is the SMILES notation for 5-[(4-bromo-2-chlorophenyl)methoxy]-2-(cyclopropanecarbonylamino)benzoic acid?
The canonical SMILES for 5-[(4-bromo-2-chlorophenyl)methoxy]-2-(cyclopropanecarbonylamino)benzoic acid is O=C(O)c1cc(OCc2ccc(Br)cc2Cl)ccc1NC(=O)C1CC1.
What is the InChIKey of 5-[(4-bromo-2-chlorophenyl)methoxy]-2-(cyclopropanecarbonylamino)benzoic acid?
The InChIKey is NCOMXQAVBADJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClNO4/c19-12-4-3-11(15(20)7-12)9-25-13-5-6-16(14(8-13)18(23)24)21-17(22)10-1-2-10/h3-8,10H,1-2,9H2,(H,21,22)(H,23,24).
What are the key properties of 5-[(4-bromo-2-chlorophenyl)methoxy]-2-(cyclopropanecarbonylamino)benzoic acid?
5-[(4-bromo-2-chlorophenyl)methoxy]-2-(cyclopropanecarbonylamino)benzoic acid has a molecular weight of 424.68 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-chlorophenyl)methoxy]-2-(cyclopropanecarbonylamino)benzoic acid is sourced from PubChem (CID 24994990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).