(1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C14H12Cl3NO3 — CID 802344

IUPAC(1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=C(Cl)C[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H12Cl3NO3/c15-7-1-3-9(14(20)21)10(5-7)13(19)18-8-2-4-11(16)12(17)6-8/h1-2,4,6,9-10H,3,5H2,(H,18,19)(H,20,21)/t9-,10+/m0/s1
InChIKeyFODAYZOULDVYKJ-VHSXEESVSA-N
MW348.61 g/mol
LogP4.17
Rot. Bonds3

About (1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 802344) has the molecular formula C14H12Cl3NO3 and a molecular weight of 348.61 g/mol. Its IUPAC name is (1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID802344
Molecular FormulaC14H12Cl3NO3
Molecular Weight348.61 g/mol
Exact Mass346.99
IUPAC Name(1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=C(Cl)C[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H12Cl3NO3/c15-7-1-3-9(14(20)21)10(5-7)13(19)18-8-2-4-11(16)12(17)6-8/h1-2,4,6,9-10H,3,5H2,(H,18,19)(H,20,21)/t9-,10+/m0/s1
InChIKeyFODAYZOULDVYKJ-VHSXEESVSA-N
XLogP4.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.61
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

(1R,6S)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802341
trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 763889
(1R,6R)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 971482
(1R,6S)-4-chloro-6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 971481
(1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylic acid
CID 969772
(1S,6S)-4-chloro-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 801233
6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 588270
6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 13388368
(1S,6S)-4-chloro-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058212
5-[[(1R,2S)-2-carboxycyclopropanecarbonyl]amino]-2-chlorobenzoic acid
CID 93366698
(1S,6R)-4-chloro-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7428500
2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 107618657

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 802344) is (1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=C(Cl)C[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is FODAYZOULDVYKJ-VHSXEESVSA-N. The full InChI is InChI=1S/C14H12Cl3NO3/c15-7-1-3-9(14(20)21)10(5-7)13(19)18-8-2-4-11(16)12(17)6-8/h1-2,4,6,9-10H,3,5H2,(H,18,19)(H,20,21)/t9-,10+/m0/s1.
What are the key properties of (1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 348.61 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 802344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).