methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-cyclopropyl-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

About methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-cyclopropyl-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-cyclopropyl-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (PubChem CID 129278715) has the molecular formula C30H28ClF2NO5S and a molecular weight of 588.07 g/mol. Its IUPAC name is methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-cyclopropyl-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

Compound Name	methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-cyclopropyl-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
PubChem CID	129278715
Molecular Formula	C30H28ClF2NO5S
Molecular Weight	588.07 g/mol
Exact Mass	587.13
IUPAC Name	methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-cyclopropyl-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
SMILES	COC(=O)CC[C@H]1CN(S(=O)(=O)c2ccc(F)c(C3CC3)c2)c2cc(/C=C(\C)c3c(F)cccc3Cl)ccc2O1
InChI	InChI=1S/C30H28ClF2NO5S/c1-18(30-24(31)4-3-5-26(30)33)14-19-6-12-28-27(15-19)34(17-21(39-28)9-13-29(35)38-2)40(36,37)22-10-11-25(32)23(16-22)20-7-8-20/h3-6,10-12,14-16,20-21H,7-9,13,17H2,1-2H3/b18-14+/t21-/m0/s1
InChIKey	GTZUXYMZDORTPA-TVADFSRQSA-N
XLogP	6.97
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	588.07
LogP ≤ 5	6.97
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-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-cyclopropyl-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The IUPAC name of methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-cyclopropyl-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (CID 129278715) is methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-cyclopropyl-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-cyclopropyl-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The canonical SMILES for methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-cyclopropyl-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is COC(=O)CC[C@H]1CN(S(=O)(=O)c2ccc(F)c(C3CC3)c2)c2cc(/C=C(\C)c3c(F)cccc3Cl)ccc2O1.

What is the InChIKey of methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-cyclopropyl-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The InChIKey is GTZUXYMZDORTPA-TVADFSRQSA-N. The full InChI is InChI=1S/C30H28ClF2NO5S/c1-18(30-24(31)4-3-5-26(30)33)14-19-6-12-28-27(15-19)34(17-21(39-28)9-13-29(35)38-2)40(36,37)22-10-11-25(32)23(16-22)20-7-8-20/h3-6,10-12,14-16,20-21H,7-9,13,17H2,1-2H3/b18-14+/t21-/m0/s1.

What are the key properties of methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-cyclopropyl-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-cyclopropyl-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 588.07 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-cyclopropyl-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 129278715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).