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

C29H32O4 — CID 130342940

IUPACethyl (E)-3-[2-[3-ethyl-4-(3-ethyl-4-methoxyphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OC)ccc1-c1ccc(-c2ccc(OC)c(CC)c2)c(CC)c1
InChIInChI=1S/C29H32O4/c1-6-20-17-22(9-13-26(20)23-10-15-28(32-5)21(7-2)18-23)27-14-12-25(31-4)19-24(27)11-16-29(30)33-8-3/h9-19H,6-8H2,1-5H3/b16-11+
InChIKeyKQBJZZQWWADSIR-LFIBNONCSA-N
MW444.57 g/mol
LogP6.74
Rot. Bonds9

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

ethyl (E)-3-[2-[3-ethyl-4-(3-ethyl-4-methoxyphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate (PubChem CID 130342940) has the molecular formula C29H32O4 and a molecular weight of 444.57 g/mol. Its IUPAC name is ethyl (E)-3-[2-[3-ethyl-4-(3-ethyl-4-methoxyphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[3-ethyl-4-(3-ethyl-4-methoxyphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate
PubChem CID130342940
Molecular FormulaC29H32O4
Molecular Weight444.57 g/mol
Exact Mass444.23
IUPAC Nameethyl (E)-3-[2-[3-ethyl-4-(3-ethyl-4-methoxyphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OC)ccc1-c1ccc(-c2ccc(OC)c(CC)c2)c(CC)c1
InChIInChI=1S/C29H32O4/c1-6-20-17-22(9-13-26(20)23-10-15-28(32-5)21(7-2)18-23)27-14-12-25(31-4)19-24(27)11-16-29(30)33-8-3/h9-19H,6-8H2,1-5H3/b16-11+
InChIKeyKQBJZZQWWADSIR-LFIBNONCSA-N
XLogP6.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[2-(3,4-dimethoxyphenyl)-5-methoxyphenyl]prop-2-enoate
CID 5379229
ethyl (E)-3-[2-[3-formyl-4-(3-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate
CID 130342690
ethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate
CID 177429908
ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024
ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
ethyl (E)-3-[2-[3-formyl-4-[3-(trifluoromethyl)phenyl]phenyl]-5-methoxyphenyl]prop-2-enoate
CID 130342694
ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745
(2-methoxy-5-methylphenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7604112
2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid
CID 102170407
ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate
CID 12955068
ethyl (E)-3-(2,6,7-trimethoxyphenanthren-9-yl)prop-2-enoate
CID 71534224

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[3-ethyl-4-(3-ethyl-4-methoxyphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[3-ethyl-4-(3-ethyl-4-methoxyphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate (CID 130342940) is ethyl (E)-3-[2-[3-ethyl-4-(3-ethyl-4-methoxyphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[3-ethyl-4-(3-ethyl-4-methoxyphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[3-ethyl-4-(3-ethyl-4-methoxyphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(OC)ccc1-c1ccc(-c2ccc(OC)c(CC)c2)c(CC)c1.
What is the InChIKey of ethyl (E)-3-[2-[3-ethyl-4-(3-ethyl-4-methoxyphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate?
The InChIKey is KQBJZZQWWADSIR-LFIBNONCSA-N. The full InChI is InChI=1S/C29H32O4/c1-6-20-17-22(9-13-26(20)23-10-15-28(32-5)21(7-2)18-23)27-14-12-25(31-4)19-24(27)11-16-29(30)33-8-3/h9-19H,6-8H2,1-5H3/b16-11+.
What are the key properties of ethyl (E)-3-[2-[3-ethyl-4-(3-ethyl-4-methoxyphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate?
ethyl (E)-3-[2-[3-ethyl-4-(3-ethyl-4-methoxyphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate has a molecular weight of 444.57 g/mol, XLogP of 6.74, 9 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-ethyl-4-(3-ethyl-4-methoxyphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 130342940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).