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

C32H30F3NO2 — CID 163262951

IUPAC5-[4-[[1-(3,3-difluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCc1cc(F)ccc1C1=C(c2ccc(C=C3CN(CCC(F)F)C3)cc2)c2ccc(C(=O)O)cc2CCC1
InChIInChI=1S/C32H30F3NO2/c1-20-15-26(33)10-12-27(20)29-4-2-3-24-17-25(32(37)38)9-11-28(24)31(29)23-7-5-21(6-8-23)16-22-18-36(19-22)14-13-30(34)35/h5-12,15-17,30H,2-4,13-14,18-19H2,1H3,(H,37,38)
InChIKeyDEAZVKBIGSBZFD-UHFFFAOYSA-N
MW517.59 g/mol
LogP7.48
Rot. Bonds7

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

5-[4-[[1-(3,3-difluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163262951) has the molecular formula C32H30F3NO2 and a molecular weight of 517.59 g/mol. Its IUPAC name is 5-[4-[[1-(3,3-difluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[1-(3,3-difluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID163262951
Molecular FormulaC32H30F3NO2
Molecular Weight517.59 g/mol
Exact Mass517.22
IUPAC Name5-[4-[[1-(3,3-difluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCc1cc(F)ccc1C1=C(c2ccc(C=C3CN(CCC(F)F)C3)cc2)c2ccc(C(=O)O)cc2CCC1
InChIInChI=1S/C32H30F3NO2/c1-20-15-26(33)10-12-27(20)29-4-2-3-24-17-25(32(37)38)9-11-28(24)31(29)23-7-5-21(6-8-23)16-22-18-36(19-22)14-13-30(34)35/h5-12,15-17,30H,2-4,13-14,18-19H2,1H3,(H,37,38)
InChIKeyDEAZVKBIGSBZFD-UHFFFAOYSA-N
XLogP7.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-(3,3-difluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The IUPAC name of 5-[4-[[1-(3,3-difluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163262951) is 5-[4-[[1-(3,3-difluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.
What is the SMILES notation for 5-[4-[[1-(3,3-difluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The canonical SMILES for 5-[4-[[1-(3,3-difluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is Cc1cc(F)ccc1C1=C(c2ccc(C=C3CN(CCC(F)F)C3)cc2)c2ccc(C(=O)O)cc2CCC1.
What is the InChIKey of 5-[4-[[1-(3,3-difluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is DEAZVKBIGSBZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3NO2/c1-20-15-26(33)10-12-27(20)29-4-2-3-24-17-25(32(37)38)9-11-28(24)31(29)23-7-5-21(6-8-23)16-22-18-36(19-22)14-13-30(34)35/h5-12,15-17,30H,2-4,13-14,18-19H2,1H3,(H,37,38).
What are the key properties of 5-[4-[[1-(3,3-difluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
5-[4-[[1-(3,3-difluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 517.59 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-(3,3-difluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 163262951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).