6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

About 6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 139396649) has the molecular formula C30H30ClF2NO2 and a molecular weight of 510.02 g/mol. Its IUPAC name is 6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name	6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID	139396649
Molecular Formula	C30H30ClF2NO2
Molecular Weight	510.02 g/mol
Exact Mass	509.19
IUPAC Name	6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILES	Oc1ccc2c(c1)CCCC(c1ccc(F)cc1Cl)=C2c1ccc(OC2CCN(CCCF)C2)cc1
InChI	InChI=1S/C30H30ClF2NO2/c31-29-18-22(33)7-11-27(29)28-4-1-3-21-17-23(35)8-12-26(21)30(28)20-5-9-24(10-6-20)36-25-13-16-34(19-25)15-2-14-32/h5-12,17-18,25,35H,1-4,13-16,19H2
InChIKey	QHPSZPHKTXKQOO-UHFFFAOYSA-N
XLogP	7.29
TPSA	32.70 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.02
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The IUPAC name of 6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 139396649) is 6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

What is the SMILES notation for 6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The canonical SMILES for 6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is Oc1ccc2c(c1)CCCC(c1ccc(F)cc1Cl)=C2c1ccc(OC2CCN(CCCF)C2)cc1.

What is the InChIKey of 6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The InChIKey is QHPSZPHKTXKQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2NO2/c31-29-18-22(33)7-11-27(29)28-4-1-3-21-17-23(35)8-12-26(21)30(28)20-5-9-24(10-6-20)36-25-13-16-34(19-25)15-2-14-32/h5-12,17-18,25,35H,1-4,13-16,19H2.

What are the key properties of 6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 510.02 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 139396649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).