(1S,6R)-6-[[2-[(2,3-dichlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate

C21H17Cl2N2O4- — CID 6975293

IUPAC(1S,6R)-6-[[2-[(2,3-dichlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C(Nc1cccc(Cl)c1Cl)c1ccccc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]
InChIInChI=1S/C21H18Cl2N2O4/c22-15-9-5-11-17(18(15)23)25-20(27)14-8-3-4-10-16(14)24-19(26)12-6-1-2-7-13(12)21(28)29/h1-5,8-13H,6-7H2,(H,24,26)(H,25,27)(H,28,29)/p-1/t12-,13+/m1/s1
InChIKeyAUVJSPNSTYUXKM-OLZOCXBDSA-M
MW432.28 g/mol
LogP3.52
Rot. Bonds5

About (1S,6R)-6-[[2-[(2,3-dichlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate

(1S,6R)-6-[[2-[(2,3-dichlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 6975293) has the molecular formula C21H17Cl2N2O4- and a molecular weight of 432.28 g/mol. Its IUPAC name is (1S,6R)-6-[[2-[(2,3-dichlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6R)-6-[[2-[(2,3-dichlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID6975293
Molecular FormulaC21H17Cl2N2O4-
Molecular Weight432.28 g/mol
Exact Mass431.06
IUPAC Name(1S,6R)-6-[[2-[(2,3-dichlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C(Nc1cccc(Cl)c1Cl)c1ccccc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]
InChIInChI=1S/C21H18Cl2N2O4/c22-15-9-5-11-17(18(15)23)25-20(27)14-8-3-4-10-16(14)24-19(26)12-6-1-2-7-13(12)21(28)29/h1-5,8-13H,6-7H2,(H,24,26)(H,25,27)(H,28,29)/p-1/t12-,13+/m1/s1
InChIKeyAUVJSPNSTYUXKM-OLZOCXBDSA-M
XLogP3.52
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,6R)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958338
(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958335
(1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058222
(1R,6R)-6-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958236
6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 78429350
(1S,6S)-6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958323
(1R,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 6944652
(1S,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 6944650
(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 982144
(1R,6S)-6-[(2-sulfidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 135764407
N-(2,3-dichlorophenyl)-2-iodobenzamide
CID 1043515
(1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6953281

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[2-[(2,3-dichlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6R)-6-[[2-[(2,3-dichlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate (CID 6975293) is (1S,6R)-6-[[2-[(2,3-dichlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6R)-6-[[2-[(2,3-dichlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6R)-6-[[2-[(2,3-dichlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate is O=C(Nc1cccc(Cl)c1Cl)c1ccccc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-].
What is the InChIKey of (1S,6R)-6-[[2-[(2,3-dichlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is AUVJSPNSTYUXKM-OLZOCXBDSA-M. The full InChI is InChI=1S/C21H18Cl2N2O4/c22-15-9-5-11-17(18(15)23)25-20(27)14-8-3-4-10-16(14)24-19(26)12-6-1-2-7-13(12)21(28)29/h1-5,8-13H,6-7H2,(H,24,26)(H,25,27)(H,28,29)/p-1/t12-,13+/m1/s1.
What are the key properties of (1S,6R)-6-[[2-[(2,3-dichlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
(1S,6R)-6-[[2-[(2,3-dichlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 432.28 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[2-[(2,3-dichlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6975293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).