3-(2,4-dichlorophenyl)-4-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid

C30H28Cl2FNO2S — CID 169239176

IUPAC3-(2,4-dichlorophenyl)-4-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)SCC(c1ccc(Cl)cc1Cl)=C2c1ccc(CC2CCN(CCCF)C2)cc1
InChIInChI=1S/C30H28Cl2FNO2S/c31-23-7-9-24(27(32)16-23)26-18-37-28-15-22(30(35)36)6-8-25(28)29(26)21-4-2-19(3-5-21)14-20-10-13-34(17-20)12-1-11-33/h2-9,15-16,20H,1,10-14,17-18H2,(H,35,36)
InChIKeyHUVXWQMUXZYCGL-UHFFFAOYSA-N
MW556.53 g/mol
LogP7.98
Rot. Bonds8

About 3-(2,4-dichlorophenyl)-4-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid

3-(2,4-dichlorophenyl)-4-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid (PubChem CID 169239176) has the molecular formula C30H28Cl2FNO2S and a molecular weight of 556.53 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-4-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid
PubChem CID169239176
Molecular FormulaC30H28Cl2FNO2S
Molecular Weight556.53 g/mol
Exact Mass555.12
IUPAC Name3-(2,4-dichlorophenyl)-4-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)SCC(c1ccc(Cl)cc1Cl)=C2c1ccc(CC2CCN(CCCF)C2)cc1
InChIInChI=1S/C30H28Cl2FNO2S/c31-23-7-9-24(27(32)16-23)26-18-37-28-15-22(30(35)36)6-8-25(28)29(26)21-4-2-19(3-5-21)14-20-10-13-34(17-20)12-1-11-33/h2-9,15-16,20H,1,10-14,17-18H2,(H,35,36)
InChIKeyHUVXWQMUXZYCGL-UHFFFAOYSA-N
XLogP7.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.53
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-1-methoxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262620
4-(2-chloro-4-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid
CID 167032456
3-cyano-6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262771
6-(2-chloro-6-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262666
6-(2,4-dichlorophenyl)-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 130232794
6-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262736
methyl 6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 130232942
2-[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]acetamide
CID 170286081
6-[3-fluoro-2-(fluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262753
6-[2-(difluoromethyl)-4,6-difluorophenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride
CID 169004063
4-(2,4-dichlorophenyl)-5-[4-[(Z)-[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid
CID 169239665
4-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid
CID 169239654

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-4-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid?
The IUPAC name of 3-(2,4-dichlorophenyl)-4-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid (CID 169239176) is 3-(2,4-dichlorophenyl)-4-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid?
The canonical SMILES for 3-(2,4-dichlorophenyl)-4-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid is O=C(O)c1ccc2c(c1)SCC(c1ccc(Cl)cc1Cl)=C2c1ccc(CC2CCN(CCCF)C2)cc1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-4-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid?
The InChIKey is HUVXWQMUXZYCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2FNO2S/c31-23-7-9-24(27(32)16-23)26-18-37-28-15-22(30(35)36)6-8-25(28)29(26)21-4-2-19(3-5-21)14-20-10-13-34(17-20)12-1-11-33/h2-9,15-16,20H,1,10-14,17-18H2,(H,35,36).
What are the key properties of 3-(2,4-dichlorophenyl)-4-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid?
3-(2,4-dichlorophenyl)-4-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid has a molecular weight of 556.53 g/mol, XLogP of 7.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-4-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid is sourced from PubChem (CID 169239176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).