3-[(3,4-dichlorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H17Cl2NO3 — CID 2803469

IUPAC3-[(3,4-dichlorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)=C1C2C=CC1C(C(=O)Nc1ccc(Cl)c(Cl)c1)C2C(=O)O
InChIInChI=1S/C18H17Cl2NO3/c1-8(2)14-10-4-5-11(14)16(18(23)24)15(10)17(22)21-9-3-6-12(19)13(20)7-9/h3-7,10-11,15-16H,1-2H3,(H,21,22)(H,23,24)
InChIKeyPQZVPLJDBHJGNI-UHFFFAOYSA-N
MW366.24 g/mol
LogP4.40
Rot. Bonds3

About 3-[(3,4-dichlorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(3,4-dichlorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2803469) has the molecular formula C18H17Cl2NO3 and a molecular weight of 366.24 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2803469
Molecular FormulaC18H17Cl2NO3
Molecular Weight366.24 g/mol
Exact Mass365.06
IUPAC Name3-[(3,4-dichlorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)=C1C2C=CC1C(C(=O)Nc1ccc(Cl)c(Cl)c1)C2C(=O)O
InChIInChI=1S/C18H17Cl2NO3/c1-8(2)14-10-4-5-11(14)16(18(23)24)15(10)17(22)21-9-3-6-12(19)13(20)7-9/h3-7,10-11,15-16H,1-2H3,(H,21,22)(H,23,24)
InChIKeyPQZVPLJDBHJGNI-UHFFFAOYSA-N
XLogP4.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(3,4-dichlorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11905267
(1S,2R,3R,4S)-3-[(3-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99719429
(1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 11906880
(1R,2S,3S,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292039
(1S,2R,3R,4R)-3-[(3,4-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 50937804
(1S,2S,5R,6R)-6-[(3,4-dimethylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 11943960
3-[(2,5-dimethoxyphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 134118142
(1R,2R,3S,4R)-3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124724571
(1S,2S,4S,5R,6S,7S)-7-[(3-chloro-4-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98269766
(1S,2R,3R,4R)-3-[(4-bromo-3-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6554177
(1R,2S,3S,4R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98287439
(1R,2S,3R,4S)-7-propan-2-ylidene-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11897356

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(3,4-dichlorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2803469) is 3-[(3,4-dichlorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(3,4-dichlorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)=C1C2C=CC1C(C(=O)Nc1ccc(Cl)c(Cl)c1)C2C(=O)O.
What is the InChIKey of 3-[(3,4-dichlorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is PQZVPLJDBHJGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3/c1-8(2)14-10-4-5-11(14)16(18(23)24)15(10)17(22)21-9-3-6-12(19)13(20)7-9/h3-7,10-11,15-16H,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-[(3,4-dichlorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(3,4-dichlorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 366.24 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2803469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).