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

C27H23NO4 — CID 127043148

IUPACethyl 7-methoxy-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)n2ccc(OC)cc12
InChIInChI=1S/C27H23NO4/c1-3-32-27(30)23-18-25(28-16-15-22(31-2)17-24(23)28)26(29)14-11-19-9-12-21(13-10-19)20-7-5-4-6-8-20/h4-18H,3H2,1-2H3/b14-11+
InChIKeyUZBXGBBGRVAPNZ-SDNWHVSQSA-N
MW425.48 g/mol
LogP5.69
Rot. Bonds7

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

ethyl 7-methoxy-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]indolizine-1-carboxylate (PubChem CID 127043148) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is ethyl 7-methoxy-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-methoxy-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]indolizine-1-carboxylate
PubChem CID127043148
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Nameethyl 7-methoxy-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)n2ccc(OC)cc12
InChIInChI=1S/C27H23NO4/c1-3-32-27(30)23-18-25(28-16-15-22(31-2)17-24(23)28)26(29)14-11-19-9-12-21(13-10-19)20-7-5-4-6-8-20/h4-18H,3H2,1-2H3/b14-11+
InChIKeyUZBXGBBGRVAPNZ-SDNWHVSQSA-N
XLogP5.69
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methoxy-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]indolizine-1-carboxylate?
The IUPAC name of ethyl 7-methoxy-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]indolizine-1-carboxylate (CID 127043148) is ethyl 7-methoxy-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]indolizine-1-carboxylate.
What is the SMILES notation for ethyl 7-methoxy-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]indolizine-1-carboxylate?
The canonical SMILES for ethyl 7-methoxy-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]indolizine-1-carboxylate is CCOC(=O)c1cc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)n2ccc(OC)cc12.
What is the InChIKey of ethyl 7-methoxy-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]indolizine-1-carboxylate?
The InChIKey is UZBXGBBGRVAPNZ-SDNWHVSQSA-N. The full InChI is InChI=1S/C27H23NO4/c1-3-32-27(30)23-18-25(28-16-15-22(31-2)17-24(23)28)26(29)14-11-19-9-12-21(13-10-19)20-7-5-4-6-8-20/h4-18H,3H2,1-2H3/b14-11+.
What are the key properties of ethyl 7-methoxy-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]indolizine-1-carboxylate?
ethyl 7-methoxy-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]indolizine-1-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methoxy-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]indolizine-1-carboxylate is sourced from PubChem (CID 127043148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).