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

C35H36FNO2 — CID 163262915

IUPAC6-(4-cyclopropyl-2-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCc1cc(C2CC2)ccc1C1=C(c2ccc(C=C3CN(CCCF)C3)cc2)c2ccc(C(=O)O)cc2CCC1
InChIInChI=1S/C35H36FNO2/c1-23-18-28(26-10-11-26)12-14-31(23)33-5-2-4-29-20-30(35(38)39)13-15-32(29)34(33)27-8-6-24(7-9-27)19-25-21-37(22-25)17-3-16-36/h6-9,12-15,18-20,26H,2-5,10-11,16-17,21-22H2,1H3,(H,38,39)
InChIKeyBIEKUHNAASOQJB-UHFFFAOYSA-N
MW521.68 g/mol
LogP7.92
Rot. Bonds8

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

6-(4-cyclopropyl-2-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163262915) has the molecular formula C35H36FNO2 and a molecular weight of 521.68 g/mol. Its IUPAC name is 6-(4-cyclopropyl-2-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-cyclopropyl-2-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID163262915
Molecular FormulaC35H36FNO2
Molecular Weight521.68 g/mol
Exact Mass521.27
IUPAC Name6-(4-cyclopropyl-2-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCc1cc(C2CC2)ccc1C1=C(c2ccc(C=C3CN(CCCF)C3)cc2)c2ccc(C(=O)O)cc2CCC1
InChIInChI=1S/C35H36FNO2/c1-23-18-28(26-10-11-26)12-14-31(23)33-5-2-4-29-20-30(35(38)39)13-15-32(29)34(33)27-8-6-24(7-9-27)19-25-21-37(22-25)17-3-16-36/h6-9,12-15,18-20,26H,2-5,10-11,16-17,21-22H2,1H3,(H,38,39)
InChIKeyBIEKUHNAASOQJB-UHFFFAOYSA-N
XLogP7.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(4-cyclopropyl-2-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropyl-2-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The IUPAC name of 6-(4-cyclopropyl-2-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163262915) is 6-(4-cyclopropyl-2-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.
What is the SMILES notation for 6-(4-cyclopropyl-2-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The canonical SMILES for 6-(4-cyclopropyl-2-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is Cc1cc(C2CC2)ccc1C1=C(c2ccc(C=C3CN(CCCF)C3)cc2)c2ccc(C(=O)O)cc2CCC1.
What is the InChIKey of 6-(4-cyclopropyl-2-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is BIEKUHNAASOQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FNO2/c1-23-18-28(26-10-11-26)12-14-31(23)33-5-2-4-29-20-30(35(38)39)13-15-32(29)34(33)27-8-6-24(7-9-27)19-25-21-37(22-25)17-3-16-36/h6-9,12-15,18-20,26H,2-5,10-11,16-17,21-22H2,1H3,(H,38,39).
What are the key properties of 6-(4-cyclopropyl-2-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
6-(4-cyclopropyl-2-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 521.68 g/mol, XLogP of 7.92, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropyl-2-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 163262915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).