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

C33H31F4NO3 — CID 163262899

IUPAC5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[3-methoxy-5-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCOc1cc(C2=C(c3ccc(C=C4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C33H31F4NO3/c1-41-28-17-26(16-27(18-28)33(35,36)37)29-5-2-4-24-15-25(32(39)40)10-11-30(24)31(29)23-8-6-21(7-9-23)14-22-19-38(20-22)13-3-12-34/h6-11,14-18H,2-5,12-13,19-20H2,1H3,(H,39,40)
InChIKeyPYJNWVCQLMGPMQ-UHFFFAOYSA-N
MW565.61 g/mol
LogP7.77
Rot. Bonds8

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

5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[3-methoxy-5-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163262899) has the molecular formula C33H31F4NO3 and a molecular weight of 565.61 g/mol. Its IUPAC name is 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[3-methoxy-5-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[3-methoxy-5-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID163262899
Molecular FormulaC33H31F4NO3
Molecular Weight565.61 g/mol
Exact Mass565.22
IUPAC Name5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[3-methoxy-5-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCOc1cc(C2=C(c3ccc(C=C4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C33H31F4NO3/c1-41-28-17-26(16-27(18-28)33(35,36)37)29-5-2-4-24-15-25(32(39)40)10-11-30(24)31(29)23-8-6-21(7-9-23)14-22-19-38(20-22)13-3-12-34/h6-11,14-18H,2-5,12-13,19-20H2,1H3,(H,39,40)
InChIKeyPYJNWVCQLMGPMQ-UHFFFAOYSA-N
XLogP7.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.61
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[3-methoxy-5-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The IUPAC name of 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[3-methoxy-5-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163262899) is 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[3-methoxy-5-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.
What is the SMILES notation for 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[3-methoxy-5-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The canonical SMILES for 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[3-methoxy-5-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is COc1cc(C2=C(c3ccc(C=C4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[3-methoxy-5-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is PYJNWVCQLMGPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F4NO3/c1-41-28-17-26(16-27(18-28)33(35,36)37)29-5-2-4-24-15-25(32(39)40)10-11-30(24)31(29)23-8-6-21(7-9-23)14-22-19-38(20-22)13-3-12-34/h6-11,14-18H,2-5,12-13,19-20H2,1H3,(H,39,40).
What are the key properties of 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[3-methoxy-5-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[3-methoxy-5-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 565.61 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-[3-methoxy-5-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 163262899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).