6-(3-chloro-2-methylphenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C33H33ClFNO2 — CID 169239699

About 6-(3-chloro-2-methylphenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

6-(3-chloro-2-methylphenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 169239699) has the molecular formula C33H33ClFNO2 and a molecular weight of 530.08 g/mol. Its IUPAC name is 6-(3-chloro-2-methylphenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(3-chloro-2-methylphenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 169239699
• Molecular Formula: C33H33ClFNO2
• Molecular Weight: 530.08 g/mol
• Exact Mass: 529.22
• IUPAC Name: 6-(3-chloro-2-methylphenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: Cc1c(Cl)cccc1C1=C(c2ccc(/C=C3/CCN(CCCF)C3)cc2)c2ccc(C(=O)O)cc2CCC1
• InChI: InChI=1S/C33H33ClFNO2/c1-22-28(6-3-8-31(22)34)30-7-2-5-26-20-27(33(37)38)13-14-29(26)32(30)25-11-9-23(10-12-25)19-24-15-18-36(21-24)17-4-16-35/h3,6,8-14,19-20H,2,4-5,7,15-18,21H2,1H3,(H,37,38)/b24-19-
• InChIKey: DHICYYUVTHLOKN-CLCOLTQESA-N
• XLogP: 8.09
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.08
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-methylphenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 6-(3-chloro-2-methylphenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 169239699) is 6-(3-chloro-2-methylphenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

What is the SMILES notation for 6-(3-chloro-2-methylphenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The canonical SMILES for 6-(3-chloro-2-methylphenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is Cc1c(Cl)cccc1C1=C(c2ccc(/C=C3/CCN(CCCF)C3)cc2)c2ccc(C(=O)O)cc2CCC1.

What is the InChIKey of 6-(3-chloro-2-methylphenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The InChIKey is DHICYYUVTHLOKN-CLCOLTQESA-N. The full InChI is InChI=1S/C33H33ClFNO2/c1-22-28(6-3-8-31(22)34)30-7-2-5-26-20-27(33(37)38)13-14-29(26)32(30)25-11-9-23(10-12-25)19-24-15-18-36(21-24)17-4-16-35/h3,6,8-14,19-20H,2,4-5,7,15-18,21H2,1H3,(H,37,38)/b24-19-.

What are the key properties of 6-(3-chloro-2-methylphenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

6-(3-chloro-2-methylphenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 530.08 g/mol, XLogP of 8.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chloro-2-methylphenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 169239699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).