ethyl 7-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate

C22H21NO5 — CID 127043147

IUPACethyl 7-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)/C=C/c2ccc(OC)cc2)n2ccc(OC)cc12
InChIInChI=1S/C22H21NO5/c1-4-28-22(25)18-14-20(23-12-11-17(27-3)13-19(18)23)21(24)10-7-15-5-8-16(26-2)9-6-15/h5-14H,4H2,1-3H3/b10-7+
InChIKeyXJQMHKWLHOHUPC-JXMROGBWSA-N
MW379.41 g/mol
LogP4.03
Rot. Bonds7

About ethyl 7-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate

ethyl 7-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate (PubChem CID 127043147) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is ethyl 7-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate
PubChem CID127043147
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Nameethyl 7-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)/C=C/c2ccc(OC)cc2)n2ccc(OC)cc12
InChIInChI=1S/C22H21NO5/c1-4-28-22(25)18-14-20(23-12-11-17(27-3)13-19(18)23)21(24)10-7-15-5-8-16(26-2)9-6-15/h5-14H,4H2,1-3H3/b10-7+
InChIKeyXJQMHKWLHOHUPC-JXMROGBWSA-N
XLogP4.03
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.03
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

ethyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate
CID 127043507
ethyl 7-amino-3-(4-methoxybenzoyl)indolizine-1-carboxylate
CID 171462969
ethyl 7-methyl-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate
CID 127043155
ethyl 3-(4-methoxybenzoyl)-7-(trifluoromethyl)indolizine-1-carboxylate
CID 170530629
ethyl 7-benzoyl-3-(3-methoxybenzoyl)indolizine-1-carboxylate
CID 4052671
3-(4-ethylphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 163408612
ethyl 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 11727535
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
3-(4-methoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 3441199
ethyl 5-methoxy-1-prop-2-enylindole-2-carboxylate
CID 71427681
ethyl 1-[(4-methoxyphenyl)methylcarbamoyl]indolizine-3-carboxylate
CID 132502553
ethyl 3-(2,4-dimethoxyphenyl)-7-(4-methoxybenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4180564

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate?
The IUPAC name of ethyl 7-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate (CID 127043147) is ethyl 7-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate.
What is the SMILES notation for ethyl 7-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate?
The canonical SMILES for ethyl 7-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate is CCOC(=O)c1cc(C(=O)/C=C/c2ccc(OC)cc2)n2ccc(OC)cc12.
What is the InChIKey of ethyl 7-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate?
The InChIKey is XJQMHKWLHOHUPC-JXMROGBWSA-N. The full InChI is InChI=1S/C22H21NO5/c1-4-28-22(25)18-14-20(23-12-11-17(27-3)13-19(18)23)21(24)10-7-15-5-8-16(26-2)9-6-15/h5-14H,4H2,1-3H3/b10-7+.
What are the key properties of ethyl 7-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate?
ethyl 7-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate is sourced from PubChem (CID 127043147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).