1-[[3-chloro-4-(2-chlorophenyl)benzoyl]amino]cycloheptane-1-carboxylic acid

C21H21Cl2NO3 — CID 70661891

IUPAC1-[[3-chloro-4-(2-chlorophenyl)benzoyl]amino]cycloheptane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCCC1)c1ccc(-c2ccccc2Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2NO3/c22-17-8-4-3-7-15(17)16-10-9-14(13-18(16)23)19(25)24-21(20(26)27)11-5-1-2-6-12-21/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,24,25)(H,26,27)
InChIKeyYJOKYXSMXZVRDB-UHFFFAOYSA-N
MW406.31 g/mol
LogP5.57
Rot. Bonds4

About 1-[[3-chloro-4-(2-chlorophenyl)benzoyl]amino]cycloheptane-1-carboxylic acid

1-[[3-chloro-4-(2-chlorophenyl)benzoyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 70661891) has the molecular formula C21H21Cl2NO3 and a molecular weight of 406.31 g/mol. Its IUPAC name is 1-[[3-chloro-4-(2-chlorophenyl)benzoyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-chloro-4-(2-chlorophenyl)benzoyl]amino]cycloheptane-1-carboxylic acid
PubChem CID70661891
Molecular FormulaC21H21Cl2NO3
Molecular Weight406.31 g/mol
Exact Mass405.09
IUPAC Name1-[[3-chloro-4-(2-chlorophenyl)benzoyl]amino]cycloheptane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCCC1)c1ccc(-c2ccccc2Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2NO3/c22-17-8-4-3-7-15(17)16-10-9-14(13-18(16)23)19(25)24-21(20(26)27)11-5-1-2-6-12-21/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,24,25)(H,26,27)
InChIKeyYJOKYXSMXZVRDB-UHFFFAOYSA-N
XLogP5.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.31
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,4-dihydroxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 67604335
1-(2-chloroanilino)cycloheptane-1-carboxylic acid
CID 60990839
1-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 45427860
1-[(3-piperidin-1-ylsulfonylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 17418883
1-[(2,4-dichlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43329570
1-[[4-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 45427620
N-(1-carbamothioylcycloheptyl)-3-chloro-4-hydroxybenzamide
CID 61119183
1-[(3-fluoro-4-methoxybenzoyl)amino]cycloheptane-1-carboxylic acid
CID 120538673
1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43239133
1-[(2-oxo-3H-1,3-benzoxazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 67180461
1-[(4-ethylbenzoyl)amino]cycloheptane-1-carboxylic acid
CID 43341634
1-[(4-cyanobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 24705520

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-(2-chlorophenyl)benzoyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[3-chloro-4-(2-chlorophenyl)benzoyl]amino]cycloheptane-1-carboxylic acid (CID 70661891) is 1-[[3-chloro-4-(2-chlorophenyl)benzoyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-chloro-4-(2-chlorophenyl)benzoyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[3-chloro-4-(2-chlorophenyl)benzoyl]amino]cycloheptane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCCC1)c1ccc(-c2ccccc2Cl)c(Cl)c1.
What is the InChIKey of 1-[[3-chloro-4-(2-chlorophenyl)benzoyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is YJOKYXSMXZVRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO3/c22-17-8-4-3-7-15(17)16-10-9-14(13-18(16)23)19(25)24-21(20(26)27)11-5-1-2-6-12-21/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,24,25)(H,26,27).
What are the key properties of 1-[[3-chloro-4-(2-chlorophenyl)benzoyl]amino]cycloheptane-1-carboxylic acid?
1-[[3-chloro-4-(2-chlorophenyl)benzoyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 406.31 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-(2-chlorophenyl)benzoyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 70661891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).