6-(3-chlorophenyl)-5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C32H33ClFNO3 — CID 170189997

IUPAC6-(3-chlorophenyl)-5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCC1CCc2cc(C(=O)O)ccc2C(c2cccc(OC3CCN(CCCF)C3)c2)=C1c1cccc(Cl)c1
InChIInChI=1S/C32H33ClFNO3/c1-21-9-10-22-17-25(32(36)37)11-12-29(22)31(30(21)23-5-2-7-26(33)18-23)24-6-3-8-27(19-24)38-28-13-16-35(20-28)15-4-14-34/h2-3,5-8,11-12,17-19,21,28H,4,9-10,13-16,20H2,1H3,(H,36,37)
InChIKeyPGIPHFLQBLRREN-UHFFFAOYSA-N
MW534.07 g/mol
LogP7.39
Rot. Bonds8

About 6-(3-chlorophenyl)-5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

6-(3-chlorophenyl)-5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 170189997) has the molecular formula C32H33ClFNO3 and a molecular weight of 534.07 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-chlorophenyl)-5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID170189997
Molecular FormulaC32H33ClFNO3
Molecular Weight534.07 g/mol
Exact Mass533.21
IUPAC Name6-(3-chlorophenyl)-5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCC1CCc2cc(C(=O)O)ccc2C(c2cccc(OC3CCN(CCCF)C3)c2)=C1c1cccc(Cl)c1
InChIInChI=1S/C32H33ClFNO3/c1-21-9-10-22-17-25(32(36)37)11-12-29(22)31(30(21)23-5-2-7-26(33)18-23)24-6-3-8-27(19-24)38-28-13-16-35(20-28)15-4-14-34/h2-3,5-8,11-12,17-19,21,28H,4,9-10,13-16,20H2,1H3,(H,36,37)
InChIKeyPGIPHFLQBLRREN-UHFFFAOYSA-N
XLogP7.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.07
LogP ≤ 57.39
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 6-(3-chlorophenyl)-5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The IUPAC name of 6-(3-chlorophenyl)-5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 170189997) is 6-(3-chlorophenyl)-5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.
What is the SMILES notation for 6-(3-chlorophenyl)-5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The canonical SMILES for 6-(3-chlorophenyl)-5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is CC1CCc2cc(C(=O)O)ccc2C(c2cccc(OC3CCN(CCCF)C3)c2)=C1c1cccc(Cl)c1.
What is the InChIKey of 6-(3-chlorophenyl)-5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is PGIPHFLQBLRREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFNO3/c1-21-9-10-22-17-25(32(36)37)11-12-29(22)31(30(21)23-5-2-7-26(33)18-23)24-6-3-8-27(19-24)38-28-13-16-35(20-28)15-4-14-34/h2-3,5-8,11-12,17-19,21,28H,4,9-10,13-16,20H2,1H3,(H,36,37).
What are the key properties of 6-(3-chlorophenyl)-5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
6-(3-chlorophenyl)-5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 534.07 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 170189997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).