1-[[3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylic acid

C22H22ClF2NO5 — CID 89094316

IUPAC1-[[3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C(=O)NC2(C(=O)O)CCCCC2)cc1-c1c(F)cc(OC)c(Cl)c1F
InChIInChI=1S/C22H22ClF2NO5/c1-30-15-7-6-12(20(27)26-22(21(28)29)8-4-3-5-9-22)10-13(15)17-14(24)11-16(31-2)18(23)19(17)25/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyCSOOPERCWDVURJ-UHFFFAOYSA-N
MW453.87 g/mol
LogP4.82
Rot. Bonds6

About 1-[[3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylic acid

1-[[3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 89094316) has the molecular formula C22H22ClF2NO5 and a molecular weight of 453.87 g/mol. Its IUPAC name is 1-[[3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID89094316
Molecular FormulaC22H22ClF2NO5
Molecular Weight453.87 g/mol
Exact Mass453.12
IUPAC Name1-[[3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C(=O)NC2(C(=O)O)CCCCC2)cc1-c1c(F)cc(OC)c(Cl)c1F
InChIInChI=1S/C22H22ClF2NO5/c1-30-15-7-6-12(20(27)26-22(21(28)29)8-4-3-5-9-22)10-13(15)17-14(24)11-16(31-2)18(23)19(17)25/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyCSOOPERCWDVURJ-UHFFFAOYSA-N
XLogP4.82
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.87
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-[[3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[(3-fluoro-4-methoxybenzoyl)amino]cycloheptane-1-carboxylic acid
CID 120538673
1-[(3-fluoro-4-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43351057
4-[(3-fluoro-4-methoxybenzoyl)amino]oxane-4-carboxylic acid
CID 115291543
1-[(4-chloro-2-methoxybenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81158312
1-[(2-fluoro-6-methoxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 65433406
1-[(3-methoxy-4-methylbenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81158397
1-[(3-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43151448
1-[[5-chloro-4-(3-chloro-4-methoxyphenoxy)-2-fluorobenzoyl]amino]cyclopropane-1-carboxylic acid
CID 130184796
1-[(2,5-dimethoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43351073
1-[[4-methoxy-3-(tetrazol-1-yl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120515028
1-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120666403
N-[1-(chloromethyl)cyclohexyl]-3-fluoro-4-methoxybenzamide
CID 114303483

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylic acid (CID 89094316) is 1-[[3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylic acid is COc1ccc(C(=O)NC2(C(=O)O)CCCCC2)cc1-c1c(F)cc(OC)c(Cl)c1F.
What is the InChIKey of 1-[[3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is CSOOPERCWDVURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2NO5/c1-30-15-7-6-12(20(27)26-22(21(28)29)8-4-3-5-9-22)10-13(15)17-14(24)11-16(31-2)18(23)19(17)25/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 1-[[3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylic acid?
1-[[3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 453.87 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-4-methoxybenzoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 89094316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).