5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-2-methoxy-3-methylbenzoic acid

C19H15Cl3FNO4 — CID 163844209

IUPAC5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-2-methoxy-3-methylbenzoic acid
SMILESCOc1c(C)cc(NC(=O)C2C(c3ccc(F)c(Cl)c3)C2(Cl)Cl)cc1C(=O)O
InChIInChI=1S/C19H15Cl3FNO4/c1-8-5-10(7-11(18(26)27)16(8)28-2)24-17(25)15-14(19(15,21)22)9-3-4-13(23)12(20)6-9/h3-7,14-15H,1-2H3,(H,24,25)(H,26,27)
InChIKeyOORQTSKIMCYADU-UHFFFAOYSA-N
MW446.69 g/mol
LogP5.02
Rot. Bonds5

About 5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-2-methoxy-3-methylbenzoic acid

5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-2-methoxy-3-methylbenzoic acid (PubChem CID 163844209) has the molecular formula C19H15Cl3FNO4 and a molecular weight of 446.69 g/mol. Its IUPAC name is 5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-2-methoxy-3-methylbenzoic acid.

Molecular Properties

Compound Name5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-2-methoxy-3-methylbenzoic acid
PubChem CID163844209
Molecular FormulaC19H15Cl3FNO4
Molecular Weight446.69 g/mol
Exact Mass445.01
IUPAC Name5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-2-methoxy-3-methylbenzoic acid
SMILESCOc1c(C)cc(NC(=O)C2C(c3ccc(F)c(Cl)c3)C2(Cl)Cl)cc1C(=O)O
InChIInChI=1S/C19H15Cl3FNO4/c1-8-5-10(7-11(18(26)27)16(8)28-2)24-17(25)15-14(19(15,21)22)9-3-4-13(23)12(20)6-9/h3-7,14-15H,1-2H3,(H,24,25)(H,26,27)
InChIKeyOORQTSKIMCYADU-UHFFFAOYSA-N
XLogP5.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.69
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide
CID 140859561
3-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-2-fluoro-N-phenylbenzamide
CID 140860102
2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2-methylphenyl)benzamide
CID 175133019
N-(4-acetamidophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122618862
2-chloro-N-(3-chloro-2-methoxy-4-pyridinyl)-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122619076
2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichloro-4-methoxyphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide
CID 122619130
2,2-dichloro-3-(3-chloro-4-methylphenyl)-N-[4-fluoro-3-(2-fluoro-4-methylphenyl)phenyl]cyclopropane-1-carboxamide
CID 138653422
2-chloro-5-[[2,2-dichloro-3-(3,5-difluoro-4-methoxyphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide
CID 122630341
2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluoro-3-methoxyphenyl)benzamide
CID 134418822
tert-butyl 2-[6-[2-[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-pyridinyl]acetate
CID 162207068
trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide
CID 147715435
2-chloro-5-[[(3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluoro-3-methoxyphenyl)benzamide
CID 146269472

Frequently Asked Questions

What is the IUPAC name of 5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-2-methoxy-3-methylbenzoic acid?
The IUPAC name of 5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-2-methoxy-3-methylbenzoic acid (CID 163844209) is 5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-2-methoxy-3-methylbenzoic acid.
What is the SMILES notation for 5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-2-methoxy-3-methylbenzoic acid?
The canonical SMILES for 5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-2-methoxy-3-methylbenzoic acid is COc1c(C)cc(NC(=O)C2C(c3ccc(F)c(Cl)c3)C2(Cl)Cl)cc1C(=O)O.
What is the InChIKey of 5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-2-methoxy-3-methylbenzoic acid?
The InChIKey is OORQTSKIMCYADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3FNO4/c1-8-5-10(7-11(18(26)27)16(8)28-2)24-17(25)15-14(19(15,21)22)9-3-4-13(23)12(20)6-9/h3-7,14-15H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-2-methoxy-3-methylbenzoic acid?
5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-2-methoxy-3-methylbenzoic acid has a molecular weight of 446.69 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-2-methoxy-3-methylbenzoic acid is sourced from PubChem (CID 163844209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).