(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-en-1-one

C20H19F2NO4 — CID 43062748

IUPAC(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)N2CCOc3ccccc32)ccc1OC(F)F
InChIInChI=1S/C20H19F2NO4/c1-2-25-18-13-14(7-9-17(18)27-20(21)22)8-10-19(24)23-11-12-26-16-6-4-3-5-15(16)23/h3-10,13,20H,2,11-12H2,1H3/b10-8+
InChIKeyMYIIGBLCPWZCTB-CSKARUKUSA-N
MW375.37 g/mol
LogP4.13
Rot. Bonds6

About (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-en-1-one

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-en-1-one (PubChem CID 43062748) has the molecular formula C20H19F2NO4 and a molecular weight of 375.37 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-en-1-one
PubChem CID43062748
Molecular FormulaC20H19F2NO4
Molecular Weight375.37 g/mol
Exact Mass375.13
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)N2CCOc3ccccc32)ccc1OC(F)F
InChIInChI=1S/C20H19F2NO4/c1-2-25-18-13-14(7-9-17(18)27-20(21)22)8-10-19(24)23-11-12-26-16-6-4-3-5-15(16)23/h3-10,13,20H,2,11-12H2,1H3/b10-8+
InChIKeyMYIIGBLCPWZCTB-CSKARUKUSA-N
XLogP4.13
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Piperazine, 1-(3,4-dimethoxyphenethyl)-4-(o-ethoxyphenyl)-
CID 121102
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-fluoro-N-(2-phenoxyphenyl)acetamide
CID 68334393
4-(4-Methoxy-benzyl)-4H-benzo[1,4]oxazin-3-one
CID 1431724
4-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 5295598
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanamide
CID 3236663
4-(4-fluorobenzyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one
CID 3227582
methyl 4-[(4-methylphenoxy)acetyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 16435465
(2E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 1148765
1-(3-fluoro-4-methoxyphenyl)-4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-2H-pyrrol-5-one
CID 10003368
1-(3-fluorophenyl)-4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-2H-pyrrol-5-one
CID 10454231
N-[2-(3,4-Diethoxyphenyl)ethyl]-4-(3,4-dihydro-2H-1,4-benzoxazin-4-YL)-4-oxobutanamide
CID 22513083
4-Benzo[1,3]dioxol-5-ylmethyl-2,6-dimethyl-4H-benzo[1,4]oxazin-3-one
CID 647374

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-en-1-one (CID 43062748) is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-en-1-one is CCOc1cc(/C=C/C(=O)N2CCOc3ccccc32)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-en-1-one?
The InChIKey is MYIIGBLCPWZCTB-CSKARUKUSA-N. The full InChI is InChI=1S/C20H19F2NO4/c1-2-25-18-13-14(7-9-17(18)27-20(21)22)8-10-19(24)23-11-12-26-16-6-4-3-5-15(16)23/h3-10,13,20H,2,11-12H2,1H3/b10-8+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-en-1-one?
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-en-1-one has a molecular weight of 375.37 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 43062748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).