5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C33H36FNO4 — CID 151895842

IUPAC5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCOc1ccc(C2=C(c3ccc(OC4CCN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)c(C)c1
InChIInChI=1S/C33H36FNO4/c1-22-19-27(38-2)12-14-29(22)31-6-3-5-24-20-25(33(36)37)9-13-30(24)32(31)23-7-10-26(11-8-23)39-28-15-18-35(21-28)17-4-16-34/h7-14,19-20,28H,3-6,15-18,21H2,1-2H3,(H,36,37)
InChIKeySRRUADFMGHFSMX-UHFFFAOYSA-N
MW529.65 g/mol
LogP6.81
Rot. Bonds9

About 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 151895842) has the molecular formula C33H36FNO4 and a molecular weight of 529.65 g/mol. Its IUPAC name is 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID151895842
Molecular FormulaC33H36FNO4
Molecular Weight529.65 g/mol
Exact Mass529.26
IUPAC Name5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCOc1ccc(C2=C(c3ccc(OC4CCN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)c(C)c1
InChIInChI=1S/C33H36FNO4/c1-22-19-27(38-2)12-14-29(22)31-6-3-5-24-20-25(33(36)37)9-13-30(24)32(31)23-7-10-26(11-8-23)39-28-15-18-35(21-28)17-4-16-34/h7-14,19-20,28H,3-6,15-18,21H2,1-2H3,(H,36,37)
InChIKeySRRUADFMGHFSMX-UHFFFAOYSA-N
XLogP6.81
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The IUPAC name of 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 151895842) is 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.
What is the SMILES notation for 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The canonical SMILES for 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is COc1ccc(C2=C(c3ccc(OC4CCN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)c(C)c1.
What is the InChIKey of 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is SRRUADFMGHFSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FNO4/c1-22-19-27(38-2)12-14-29(22)31-6-3-5-24-20-25(33(36)37)9-13-30(24)32(31)23-7-10-26(11-8-23)39-28-15-18-35(21-28)17-4-16-34/h7-14,19-20,28H,3-6,15-18,21H2,1-2H3,(H,36,37).
What are the key properties of 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 529.65 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 151895842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).