ethyl (E)-3-[2-[3-formyl-4-(3-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate

C26H24O4 — CID 130342690

IUPACethyl (E)-3-[2-[3-formyl-4-(3-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OC)ccc1-c1ccc(-c2cccc(C)c2)c(C=O)c1
InChIInChI=1S/C26H24O4/c1-4-30-26(28)13-9-21-16-23(29-3)10-12-24(21)20-8-11-25(22(15-20)17-27)19-7-5-6-18(2)14-19/h5-17H,4H2,1-3H3/b13-9+
InChIKeyPEKDJQWWPRENBE-UKTHLTGXSA-N
MW400.47 g/mol
LogP5.73
Rot. Bonds7

About ethyl (E)-3-[2-[3-formyl-4-(3-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate

ethyl (E)-3-[2-[3-formyl-4-(3-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate (PubChem CID 130342690) has the molecular formula C26H24O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is ethyl (E)-3-[2-[3-formyl-4-(3-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[3-formyl-4-(3-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate
PubChem CID130342690
Molecular FormulaC26H24O4
Molecular Weight400.47 g/mol
Exact Mass400.17
IUPAC Nameethyl (E)-3-[2-[3-formyl-4-(3-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OC)ccc1-c1ccc(-c2cccc(C)c2)c(C=O)c1
InChIInChI=1S/C26H24O4/c1-4-30-26(28)13-9-21-16-23(29-3)10-12-24(21)20-8-11-25(22(15-20)17-27)19-7-5-6-18(2)14-19/h5-17H,4H2,1-3H3/b13-9+
InChIKeyPEKDJQWWPRENBE-UKTHLTGXSA-N
XLogP5.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[2-[3-formyl-4-[3-(trifluoromethyl)phenyl]phenyl]-5-methoxyphenyl]prop-2-enoate
CID 130342694
5-methoxy-2-(3-methylphenyl)benzaldehyde
CID 90346664
ethyl (E)-3-[2-(3,4-dimethoxyphenyl)-5-methoxyphenyl]prop-2-enoate
CID 5379229
(E)-3-[2-[4-(3-ethylphenyl)-3-formylphenyl]-5-methoxyphenyl]prop-2-enoic acid
CID 130342680
ethyl (E)-3-[2-[3-ethyl-4-(3-ethyl-4-methoxyphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate
CID 130342940
ethyl (E)-3-[5-butoxy-2-(3-formyl-4-pyridin-3-ylphenyl)phenyl]prop-2-enoate
CID 88943025
ethyl 3-[5-hydroxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]prop-2-enoate
CID 76714369
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
ethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate
CID 177429908
ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745
ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate
CID 12955068

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[3-formyl-4-(3-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[3-formyl-4-(3-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate (CID 130342690) is ethyl (E)-3-[2-[3-formyl-4-(3-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[3-formyl-4-(3-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[3-formyl-4-(3-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(OC)ccc1-c1ccc(-c2cccc(C)c2)c(C=O)c1.
What is the InChIKey of ethyl (E)-3-[2-[3-formyl-4-(3-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate?
The InChIKey is PEKDJQWWPRENBE-UKTHLTGXSA-N. The full InChI is InChI=1S/C26H24O4/c1-4-30-26(28)13-9-21-16-23(29-3)10-12-24(21)20-8-11-25(22(15-20)17-27)19-7-5-6-18(2)14-19/h5-17H,4H2,1-3H3/b13-9+.
What are the key properties of ethyl (E)-3-[2-[3-formyl-4-(3-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate?
ethyl (E)-3-[2-[3-formyl-4-(3-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate has a molecular weight of 400.47 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[3-formyl-4-(3-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 130342690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).