1-[4-[6-ethoxy-2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one

C28H31FN4O3 — CID 176727983

IUPAC1-[4-[6-ethoxy-2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(/C=C/c3ccc(F)c(OC)c3)nc3ccc(OCC)cc23)CC1CC
InChIInChI=1S/C28H31FN4O3/c1-5-20-18-32(14-15-33(20)27(34)6-2)28-22-17-21(36-7-3)10-12-24(22)30-26(31-28)13-9-19-8-11-23(29)25(16-19)35-4/h6,8-13,16-17,20H,2,5,7,14-15,18H2,1,3-4H3/b13-9+
InChIKeyXQZLRNGBXZPJGN-UKTHLTGXSA-N
MW490.58 g/mol
LogP4.96
Rot. Bonds8

About 1-[4-[6-ethoxy-2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one

1-[4-[6-ethoxy-2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 176727983) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is 1-[4-[6-ethoxy-2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-ethoxy-2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID176727983
Molecular FormulaC28H31FN4O3
Molecular Weight490.58 g/mol
Exact Mass490.24
IUPAC Name1-[4-[6-ethoxy-2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(/C=C/c3ccc(F)c(OC)c3)nc3ccc(OCC)cc23)CC1CC
InChIInChI=1S/C28H31FN4O3/c1-5-20-18-32(14-15-33(20)27(34)6-2)28-22-17-21(36-7-3)10-12-24(22)30-26(31-28)13-9-19-8-11-23(29)25(16-19)35-4/h6,8-13,16-17,20H,2,5,7,14-15,18H2,1,3-4H3/b13-9+
InChIKeyXQZLRNGBXZPJGN-UKTHLTGXSA-N
XLogP4.96
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-4-[6-ethoxy-2-[(E)-2-(5-fluoro-4-methoxy-6-methyl-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one
CID 176727986
1-[(2S)-4-[6-cyclopropyloxy-2-[(E)-2-(5-fluoro-4-methoxy-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one
CID 176727989
1-[2-ethyl-4-[2-[2-(3-methoxyphenyl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 176727988
2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide
CID 118010641
2-[2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxyquinazolin-4-yl]amino]cyclohexyl]guanidine
CID 22667926
5-[2-(4-fluoro-3-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 175460440
4-(4-ethylpiperazin-1-yl)-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]thieno[3,2-d]pyrimidine
CID 164613382
2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 154643911
2-[4-(2-ethoxy-5-ethyl-6-methylpyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 146478371
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108763847
2,4-dichloro-5-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]pyrimidine
CID 155780231
1-[(2S)-2-ethyl-4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 172889777

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-ethoxy-2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-ethoxy-2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one (CID 176727983) is 1-[4-[6-ethoxy-2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-ethoxy-2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-ethoxy-2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(/C=C/c3ccc(F)c(OC)c3)nc3ccc(OCC)cc23)CC1CC.
What is the InChIKey of 1-[4-[6-ethoxy-2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is XQZLRNGBXZPJGN-UKTHLTGXSA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-5-20-18-32(14-15-33(20)27(34)6-2)28-22-17-21(36-7-3)10-12-24(22)30-26(31-28)13-9-19-8-11-23(29)25(16-19)35-4/h6,8-13,16-17,20H,2,5,7,14-15,18H2,1,3-4H3/b13-9+.
What are the key properties of 1-[4-[6-ethoxy-2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one?
1-[4-[6-ethoxy-2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 490.58 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-ethoxy-2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176727983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).