4-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid

About 4-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid

4-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid (PubChem CID 169239654) has the molecular formula C31H28Cl2FNO3 and a molecular weight of 552.47 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid.

Molecular Properties

Compound Name	4-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid
PubChem CID	169239654
Molecular Formula	C31H28Cl2FNO3
Molecular Weight	552.47 g/mol
Exact Mass	551.14
IUPAC Name	4-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid
SMILES	O=C(O)c1ccc2c(c1)OCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(C=C2CCN(CCCF)C2)cc1
InChI	InChI=1S/C31H28Cl2FNO3/c32-24-7-9-25(28(33)18-24)26-11-15-38-29-17-23(31(36)37)6-8-27(29)30(26)22-4-2-20(3-5-22)16-21-10-14-35(19-21)13-1-12-34/h2-9,16-18H,1,10-15,19H2,(H,36,37)
InChIKey	HVUAKGCYIMSINO-UHFFFAOYSA-N
XLogP	7.88
TPSA	49.77 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.47
LogP ≤ 5	7.88
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 4-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid?

The IUPAC name of 4-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid (CID 169239654) is 4-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid.

What is the SMILES notation for 4-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid?

The canonical SMILES for 4-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid is O=C(O)c1ccc2c(c1)OCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(C=C2CCN(CCCF)C2)cc1.

What is the InChIKey of 4-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid?

The InChIKey is HVUAKGCYIMSINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2FNO3/c32-24-7-9-25(28(33)18-24)26-11-15-38-29-17-23(31(36)37)6-8-27(29)30(26)22-4-2-20(3-5-22)16-21-10-14-35(19-21)13-1-12-34/h2-9,16-18H,1,10-15,19H2,(H,36,37).

What are the key properties of 4-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid?

4-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid has a molecular weight of 552.47 g/mol, XLogP of 7.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid is sourced from PubChem (CID 169239654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).