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

C32H28ClF4NO2 — CID 163263124

IUPAC6-[2-chloro-4-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCC(c1ccc(C(F)(F)F)cc1Cl)=C2c1ccc(C=C2CN(CCCF)C2)cc1
InChIInChI=1S/C32H28ClF4NO2/c33-29-17-25(32(35,36)37)10-12-27(29)28-4-1-3-23-16-24(31(39)40)9-11-26(23)30(28)22-7-5-20(6-8-22)15-21-18-38(19-21)14-2-13-34/h5-12,15-17H,1-4,13-14,18-19H2,(H,39,40)
InChIKeyJOQDOBHDRRYMQO-UHFFFAOYSA-N
MW570.03 g/mol
LogP8.41
Rot. Bonds7

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

6-[2-chloro-4-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163263124) has the molecular formula C32H28ClF4NO2 and a molecular weight of 570.03 g/mol. Its IUPAC name is 6-[2-chloro-4-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-chloro-4-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID163263124
Molecular FormulaC32H28ClF4NO2
Molecular Weight570.03 g/mol
Exact Mass569.17
IUPAC Name6-[2-chloro-4-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCC(c1ccc(C(F)(F)F)cc1Cl)=C2c1ccc(C=C2CN(CCCF)C2)cc1
InChIInChI=1S/C32H28ClF4NO2/c33-29-17-25(32(35,36)37)10-12-27(29)28-4-1-3-23-16-24(31(39)40)9-11-26(23)30(28)22-7-5-20(6-8-22)15-21-18-38(19-21)14-2-13-34/h5-12,15-17H,1-4,13-14,18-19H2,(H,39,40)
InChIKeyJOQDOBHDRRYMQO-UHFFFAOYSA-N
XLogP8.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.03
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[2-chloro-4-(trifluoromethyl)phenyl]-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-[2-chloro-4-(trifluoromethyl)phenyl]-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-[2-chloro-4-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163263124) is 6-[2-chloro-4-(trifluoromethyl)phenyl]-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-[2-chloro-4-(trifluoromethyl)phenyl]-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-[2-chloro-4-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC(c1ccc(C(F)(F)F)cc1Cl)=C2c1ccc(C=C2CN(CCCF)C2)cc1.
What is the InChIKey of 6-[2-chloro-4-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is JOQDOBHDRRYMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF4NO2/c33-29-17-25(32(35,36)37)10-12-27(29)28-4-1-3-23-16-24(31(39)40)9-11-26(23)30(28)22-7-5-20(6-8-22)15-21-18-38(19-21)14-2-13-34/h5-12,15-17H,1-4,13-14,18-19H2,(H,39,40).
What are the key properties of 6-[2-chloro-4-(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
6-[2-chloro-4-(trifluoromethyl)phenyl]-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 570.03 g/mol, XLogP of 8.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(trifluoromethyl)phenyl]-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 163263124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).