6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-7,8-dihydronaphthalene-2-carboxylic acid

C31H28Cl2FNO2 — CID 169239691

IUPAC6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-7,8-dihydronaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCC(c1ccc(Cl)cc1Cl)=C2c1ccc(/C=C2/CCN(CCCF)C2)cc1
InChIInChI=1S/C31H28Cl2FNO2/c32-25-8-11-27(29(33)18-25)28-10-6-23-17-24(31(36)37)7-9-26(23)30(28)22-4-2-20(3-5-22)16-21-12-15-35(19-21)14-1-13-34/h2-5,7-9,11,16-18H,1,6,10,12-15,19H2,(H,36,37)/b21-16-
InChIKeyRJYBFNHFKFSTKG-PGMHBOJBSA-N
MW536.47 g/mol
LogP8.05
Rot. Bonds7

About 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-7,8-dihydronaphthalene-2-carboxylic acid

6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-7,8-dihydronaphthalene-2-carboxylic acid (PubChem CID 169239691) has the molecular formula C31H28Cl2FNO2 and a molecular weight of 536.47 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-7,8-dihydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-7,8-dihydronaphthalene-2-carboxylic acid
PubChem CID169239691
Molecular FormulaC31H28Cl2FNO2
Molecular Weight536.47 g/mol
Exact Mass535.15
IUPAC Name6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-7,8-dihydronaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCC(c1ccc(Cl)cc1Cl)=C2c1ccc(/C=C2/CCN(CCCF)C2)cc1
InChIInChI=1S/C31H28Cl2FNO2/c32-25-8-11-27(29(33)18-25)28-10-6-23-17-24(31(36)37)7-9-26(23)30(28)22-4-2-20(3-5-22)16-21-12-15-35(19-21)14-1-13-34/h2-5,7-9,11,16-18H,1,6,10,12-15,19H2,(H,36,37)/b21-16-
InChIKeyRJYBFNHFKFSTKG-PGMHBOJBSA-N
XLogP8.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.47
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-7,8-dihydronaphthalene-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

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-7,8-dihydronaphthalene-2-carboxylic acid?
The IUPAC name of 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-7,8-dihydronaphthalene-2-carboxylic acid (CID 169239691) is 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-7,8-dihydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-7,8-dihydronaphthalene-2-carboxylic acid?
The canonical SMILES for 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-7,8-dihydronaphthalene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCC(c1ccc(Cl)cc1Cl)=C2c1ccc(/C=C2/CCN(CCCF)C2)cc1.
What is the InChIKey of 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-7,8-dihydronaphthalene-2-carboxylic acid?
The InChIKey is RJYBFNHFKFSTKG-PGMHBOJBSA-N. The full InChI is InChI=1S/C31H28Cl2FNO2/c32-25-8-11-27(29(33)18-25)28-10-6-23-17-24(31(36)37)7-9-26(23)30(28)22-4-2-20(3-5-22)16-21-12-15-35(19-21)14-1-13-34/h2-5,7-9,11,16-18H,1,6,10,12-15,19H2,(H,36,37)/b21-16-.
What are the key properties of 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-7,8-dihydronaphthalene-2-carboxylic acid?
6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-7,8-dihydronaphthalene-2-carboxylic acid has a molecular weight of 536.47 g/mol, XLogP of 8.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-7,8-dihydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 169239691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).