6-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one

C19H15F2NO5 — CID 8538546

IUPAC6-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)ccc1OC(F)F
InChIInChI=1S/C19H15F2NO5/c1-25-17-8-11(3-6-16(17)27-19(20)21)2-5-14(23)12-4-7-15-13(9-12)22-18(24)10-26-15/h2-9,19H,10H2,1H3,(H,22,24)/b5-2+
InChIKeyFFXVHYZVMUNGCV-GORDUTHDSA-N
MW375.33 g/mol
LogP3.52
Rot. Bonds6

About 6-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one

6-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 8538546) has the molecular formula C19H15F2NO5 and a molecular weight of 375.33 g/mol. Its IUPAC name is 6-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one
PubChem CID8538546
Molecular FormulaC19H15F2NO5
Molecular Weight375.33 g/mol
Exact Mass375.09
IUPAC Name6-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)ccc1OC(F)F
InChIInChI=1S/C19H15F2NO5/c1-25-17-8-11(3-6-16(17)27-19(20)21)2-5-14(23)12-4-7-15-13(9-12)22-18(24)10-26-15/h2-9,19H,10H2,1H3,(H,22,24)/b5-2+
InChIKeyFFXVHYZVMUNGCV-GORDUTHDSA-N
XLogP3.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-methoxy-5-[(E)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enoyl]phenyl]acetic acid
CID 91652400
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 7947332
(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555481
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 52643894
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791063
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 75850114
(E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 47073899
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3828585
(E)-1-(3-bromophenyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-en-1-one
CID 8832725
6-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638146
1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 4215893

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one (CID 8538546) is 6-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one is COc1cc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)ccc1OC(F)F.
What is the InChIKey of 6-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is FFXVHYZVMUNGCV-GORDUTHDSA-N. The full InChI is InChI=1S/C19H15F2NO5/c1-25-17-8-11(3-6-16(17)27-19(20)21)2-5-14(23)12-4-7-15-13(9-12)22-18(24)10-26-15/h2-9,19H,10H2,1H3,(H,22,24)/b5-2+.
What are the key properties of 6-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
6-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 375.33 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 8538546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).