ethyl (E)-3-[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-methoxyphenyl]prop-2-enoate

C26H31NO4 — CID 68666786

IUPACethyl (E)-3-[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OC)c(-c2cc3c(cc2C)C(C)(C)CC(=O)N3CC)c1
InChIInChI=1S/C26H31NO4/c1-7-27-22-15-19(17(3)13-21(22)26(4,5)16-24(27)28)20-14-18(9-11-23(20)30-6)10-12-25(29)31-8-2/h9-15H,7-8,16H2,1-6H3/b12-10+
InChIKeyHWEWVHKXJQJCJY-ZRDIBKRKSA-N
MW421.54 g/mol
LogP5.28
Rot. Bonds6

About ethyl (E)-3-[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-methoxyphenyl]prop-2-enoate

ethyl (E)-3-[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-methoxyphenyl]prop-2-enoate (PubChem CID 68666786) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl (E)-3-[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-methoxyphenyl]prop-2-enoate
PubChem CID68666786
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Nameethyl (E)-3-[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OC)c(-c2cc3c(cc2C)C(C)(C)CC(=O)N3CC)c1
InChIInChI=1S/C26H31NO4/c1-7-27-22-15-19(17(3)13-21(22)26(4,5)16-24(27)28)20-14-18(9-11-23(20)30-6)10-12-25(29)31-8-2/h9-15H,7-8,16H2,1-6H3/b12-10+
InChIKeyHWEWVHKXJQJCJY-ZRDIBKRKSA-N
XLogP5.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-methoxyphenyl]prop-2-enoate with MolForge

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Related Compounds

ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
3-[4-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid
CID 68666060
3-[4-(1,1-difluoropropoxy)-3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)phenyl]propanoic acid
CID 143435810
ethyl 3-(1,3-dioxoisoindol-5-yl)prop-2-enoate
CID 169480926
tert-butyl 3-[3-(4-ethyl-2,2,7-trimethyl-3-oxo-1,4-benzoxazin-6-yl)-4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 68583258
ethyl (Z)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 92908749
ethyl (E)-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 140935291
2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid
CID 169481023
4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
CID 169480785
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl (E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoate
CID 10775274
ethyl 3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate
CID 70183802

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-methoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-methoxyphenyl]prop-2-enoate (CID 68666786) is ethyl (E)-3-[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-methoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-methoxyphenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(OC)c(-c2cc3c(cc2C)C(C)(C)CC(=O)N3CC)c1.
What is the InChIKey of ethyl (E)-3-[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-methoxyphenyl]prop-2-enoate?
The InChIKey is HWEWVHKXJQJCJY-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H31NO4/c1-7-27-22-15-19(17(3)13-21(22)26(4,5)16-24(27)28)20-14-18(9-11-23(20)30-6)10-12-25(29)31-8-2/h9-15H,7-8,16H2,1-6H3/b12-10+.
What are the key properties of ethyl (E)-3-[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-methoxyphenyl]prop-2-enoate?
ethyl (E)-3-[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-methoxyphenyl]prop-2-enoate has a molecular weight of 421.54 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)-4-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 68666786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).