4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol

C29H30ClF2NO5S — CID 126662437

IUPAC4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol
SMILESC/C(=C\C1=CC2=C(C=C1)O[C@H](CN2S(=O)(=O)C3=CC(=C(C=C3)F)OC)CCC(C)(C)O)/C4=C(C=CC=C4Cl)F
InChIInChI=1S/C29H30ClF2NO5S/c1-18(28-22(30)6-5-7-24(28)32)14-19-8-11-26-25(15-19)33(17-20(38-26)12-13-29(2,3)34)39(35,36)21-9-10-23(31)27(16-21)37-4/h5-11,14-16,20,34H,12-13,17H2,1-4H3/b18-14+/t20-/m0/s1
InChIKeyVFUVRXJMAKPJGY-GJPUVDBCSA-N
MW578.10 g/mol
LogP6.80
Rot. Bonds8

About 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol

4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol (PubChem CID 126662437) has the molecular formula C29H30ClF2NO5S and a molecular weight of 578.10 g/mol. Its IUPAC name is 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol
PubChem CID126662437
Molecular FormulaC29H30ClF2NO5S
Molecular Weight578.10 g/mol
Exact Mass577.15
IUPAC Name4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol
SMILESC/C(=C\C1=CC2=C(C=C1)O[C@H](CN2S(=O)(=O)C3=CC(=C(C=C3)F)OC)CCC(C)(C)O)/C4=C(C=CC=C4Cl)F
InChIInChI=1S/C29H30ClF2NO5S/c1-18(28-22(30)6-5-7-24(28)32)14-19-8-11-26-25(15-19)33(17-20(38-26)12-13-29(2,3)34)39(35,36)21-9-10-23(31)27(16-21)37-4/h5-11,14-16,20,34H,12-13,17H2,1-4H3/b18-14+/t20-/m0/s1
InChIKeyVFUVRXJMAKPJGY-GJPUVDBCSA-N
XLogP6.80
TPSA84.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity960

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.10
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol?
The IUPAC name of 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol (CID 126662437) is 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol is C/C(=C\C1=CC2=C(C=C1)O[C@H](CN2S(=O)(=O)C3=CC(=C(C=C3)F)OC)CCC(C)(C)O)/C4=C(C=CC=C4Cl)F.
What is the InChIKey of 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol?
The InChIKey is VFUVRXJMAKPJGY-GJPUVDBCSA-N. The full InChI is InChI=1S/C29H30ClF2NO5S/c1-18(28-22(30)6-5-7-24(28)32)14-19-8-11-26-25(15-19)33(17-20(38-26)12-13-29(2,3)34)39(35,36)21-9-10-23(31)27(16-21)37-4/h5-11,14-16,20,34H,12-13,17H2,1-4H3/b18-14+/t20-/m0/s1.
What are the key properties of 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol?
4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol has a molecular weight of 578.10 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 126662437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).