4-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol

About 4-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol

4-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol (PubChem CID 142351481) has the molecular formula C29H28ClF2NO2S and a molecular weight of 528.06 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol.

Molecular Properties

Compound Name	4-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
PubChem CID	142351481
Molecular Formula	C29H28ClF2NO2S
Molecular Weight	528.06 g/mol
Exact Mass	527.15
IUPAC Name	4-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
SMILES	Oc1ccc2c(c1)SCCC(c1ccc(F)cc1Cl)=C2c1ccc(OC2CCN(CCCF)C2)cc1
InChI	InChI=1S/C29H28ClF2NO2S/c30-27-16-20(32)4-8-24(27)25-11-15-36-28-17-21(34)5-9-26(28)29(25)19-2-6-22(7-3-19)35-23-10-14-33(18-23)13-1-12-31/h2-9,16-17,23,34H,1,10-15,18H2
InChIKey	QVBJOWGJGJTBAK-UHFFFAOYSA-N
XLogP	7.45
TPSA	32.70 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.06
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?

The IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol (CID 142351481) is 4-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol.

What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?

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

What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?

The InChIKey is QVBJOWGJGJTBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2NO2S/c30-27-16-20(32)4-8-24(27)25-11-15-36-28-17-21(34)5-9-26(28)29(25)19-2-6-22(7-3-19)35-23-10-14-33(18-23)13-1-12-31/h2-9,16-17,23,34H,1,10-15,18H2.

What are the key properties of 4-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol?

4-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol has a molecular weight of 528.06 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol is sourced from PubChem (CID 142351481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).