[6-chloro-4-[(E)-2-(3,5-difluorophenyl)ethenyl]-7-methoxy-2,3-dihydro-1,4-benzoxazin-8-yl]methanediol

C18H16ClF2NO4 — CID 174353580

IUPAC[6-chloro-4-[(E)-2-(3,5-difluorophenyl)ethenyl]-7-methoxy-2,3-dihydro-1,4-benzoxazin-8-yl]methanediol
SMILESCOc1c(Cl)cc2c(c1C(O)O)OCCN2/C=C/c1cc(F)cc(F)c1
InChIInChI=1S/C18H16ClF2NO4/c1-25-16-13(19)9-14-17(15(16)18(23)24)26-5-4-22(14)3-2-10-6-11(20)8-12(21)7-10/h2-3,6-9,18,23-24H,4-5H2,1H3/b3-2+
InChIKeyHYATWSCHVHZLMP-NSCUHMNNSA-N
MW383.78 g/mol
LogP3.48
Rot. Bonds4

About [6-chloro-4-[(E)-2-(3,5-difluorophenyl)ethenyl]-7-methoxy-2,3-dihydro-1,4-benzoxazin-8-yl]methanediol

[6-chloro-4-[(E)-2-(3,5-difluorophenyl)ethenyl]-7-methoxy-2,3-dihydro-1,4-benzoxazin-8-yl]methanediol (PubChem CID 174353580) has the molecular formula C18H16ClF2NO4 and a molecular weight of 383.78 g/mol. Its IUPAC name is [6-chloro-4-[(E)-2-(3,5-difluorophenyl)ethenyl]-7-methoxy-2,3-dihydro-1,4-benzoxazin-8-yl]methanediol.

Molecular Properties

Compound Name[6-chloro-4-[(E)-2-(3,5-difluorophenyl)ethenyl]-7-methoxy-2,3-dihydro-1,4-benzoxazin-8-yl]methanediol
PubChem CID174353580
Molecular FormulaC18H16ClF2NO4
Molecular Weight383.78 g/mol
Exact Mass383.07
IUPAC Name[6-chloro-4-[(E)-2-(3,5-difluorophenyl)ethenyl]-7-methoxy-2,3-dihydro-1,4-benzoxazin-8-yl]methanediol
SMILESCOc1c(Cl)cc2c(c1C(O)O)OCCN2/C=C/c1cc(F)cc(F)c1
InChIInChI=1S/C18H16ClF2NO4/c1-25-16-13(19)9-14-17(15(16)18(23)24)26-5-4-22(14)3-2-10-6-11(20)8-12(21)7-10/h2-3,6-9,18,23-24H,4-5H2,1H3/b3-2+
InChIKeyHYATWSCHVHZLMP-NSCUHMNNSA-N
XLogP3.48
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.78
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-[(E)-2-(3,5-difluorophenyl)ethenyl]-7-methoxy-2,3-dihydro-1,4-benzoxazin-8-yl]methanediol?
The IUPAC name of [6-chloro-4-[(E)-2-(3,5-difluorophenyl)ethenyl]-7-methoxy-2,3-dihydro-1,4-benzoxazin-8-yl]methanediol (CID 174353580) is [6-chloro-4-[(E)-2-(3,5-difluorophenyl)ethenyl]-7-methoxy-2,3-dihydro-1,4-benzoxazin-8-yl]methanediol.
What is the SMILES notation for [6-chloro-4-[(E)-2-(3,5-difluorophenyl)ethenyl]-7-methoxy-2,3-dihydro-1,4-benzoxazin-8-yl]methanediol?
The canonical SMILES for [6-chloro-4-[(E)-2-(3,5-difluorophenyl)ethenyl]-7-methoxy-2,3-dihydro-1,4-benzoxazin-8-yl]methanediol is COc1c(Cl)cc2c(c1C(O)O)OCCN2/C=C/c1cc(F)cc(F)c1.
What is the InChIKey of [6-chloro-4-[(E)-2-(3,5-difluorophenyl)ethenyl]-7-methoxy-2,3-dihydro-1,4-benzoxazin-8-yl]methanediol?
The InChIKey is HYATWSCHVHZLMP-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H16ClF2NO4/c1-25-16-13(19)9-14-17(15(16)18(23)24)26-5-4-22(14)3-2-10-6-11(20)8-12(21)7-10/h2-3,6-9,18,23-24H,4-5H2,1H3/b3-2+.
What are the key properties of [6-chloro-4-[(E)-2-(3,5-difluorophenyl)ethenyl]-7-methoxy-2,3-dihydro-1,4-benzoxazin-8-yl]methanediol?
[6-chloro-4-[(E)-2-(3,5-difluorophenyl)ethenyl]-7-methoxy-2,3-dihydro-1,4-benzoxazin-8-yl]methanediol has a molecular weight of 383.78 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-[(E)-2-(3,5-difluorophenyl)ethenyl]-7-methoxy-2,3-dihydro-1,4-benzoxazin-8-yl]methanediol is sourced from PubChem (CID 174353580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).