methyl 3-[(3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-2,2-dimethylpropanoate

About methyl 3-[(3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-2,2-dimethylpropanoate

methyl 3-[(3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-2,2-dimethylpropanoate (PubChem CID 129293335) has the molecular formula C30H30ClF2NO5S and a molecular weight of 590.09 g/mol. Its IUPAC name is methyl 3-[(3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Name	methyl 3-[(3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-2,2-dimethylpropanoate
PubChem CID	129293335
Molecular Formula	C30H30ClF2NO5S
Molecular Weight	590.09 g/mol
Exact Mass	589.15
IUPAC Name	methyl 3-[(3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-2,2-dimethylpropanoate
SMILES	COC(=O)C(C)(C)C[C@@H]1Cc2ccc(/C=C/c3c(F)cccc3Cl)cc2N(S(=O)(=O)c2ccc(F)c(OC)c2)C1
InChI	InChI=1S/C30H30ClF2NO5S/c1-30(2,29(35)39-4)17-20-14-21-10-8-19(9-12-23-24(31)6-5-7-25(23)32)15-27(21)34(18-20)40(36,37)22-11-13-26(33)28(16-22)38-3/h5-13,15-16,20H,14,17-18H2,1-4H3/b12-9+/t20-/m0/s1
InChIKey	QDAXXKARRYBDNG-JTPHSUOKSA-N
XLogP	6.75
TPSA	72.91 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.09
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-2,2-dimethylpropanoate?

The IUPAC name of methyl 3-[(3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-2,2-dimethylpropanoate (CID 129293335) is methyl 3-[(3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-2,2-dimethylpropanoate.

What is the SMILES notation for methyl 3-[(3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-2,2-dimethylpropanoate?

The canonical SMILES for methyl 3-[(3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)C[C@@H]1Cc2ccc(/C=C/c3c(F)cccc3Cl)cc2N(S(=O)(=O)c2ccc(F)c(OC)c2)C1.

What is the InChIKey of methyl 3-[(3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-2,2-dimethylpropanoate?

The InChIKey is QDAXXKARRYBDNG-JTPHSUOKSA-N. The full InChI is InChI=1S/C30H30ClF2NO5S/c1-30(2,29(35)39-4)17-20-14-21-10-8-19(9-12-23-24(31)6-5-7-25(23)32)15-27(21)34(18-20)40(36,37)22-11-13-26(33)28(16-22)38-3/h5-13,15-16,20H,14,17-18H2,1-4H3/b12-9+/t20-/m0/s1.

What are the key properties of methyl 3-[(3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-2,2-dimethylpropanoate?

methyl 3-[(3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-2,2-dimethylpropanoate has a molecular weight of 590.09 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 129293335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).