ethyl (E)-3-[5-butoxy-2-(3-formyl-4-pyridin-3-ylphenyl)phenyl]prop-2-enoate

C27H27NO4 — CID 88943025

IUPACethyl (E)-3-[5-butoxy-2-(3-formyl-4-pyridin-3-ylphenyl)phenyl]prop-2-enoate
SMILESCCCCOc1ccc(-c2ccc(-c3cccnc3)c(C=O)c2)c(/C=C/C(=O)OCC)c1
InChIInChI=1S/C27H27NO4/c1-3-5-15-32-24-10-12-25(21(17-24)9-13-27(30)31-4-2)20-8-11-26(23(16-20)19-29)22-7-6-14-28-18-22/h6-14,16-19H,3-5,15H2,1-2H3/b13-9+
InChIKeyGROSHRULGHLPCW-UKTHLTGXSA-N
MW429.52 g/mol
LogP5.98
Rot. Bonds10

About ethyl (E)-3-[5-butoxy-2-(3-formyl-4-pyridin-3-ylphenyl)phenyl]prop-2-enoate

ethyl (E)-3-[5-butoxy-2-(3-formyl-4-pyridin-3-ylphenyl)phenyl]prop-2-enoate (PubChem CID 88943025) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is ethyl (E)-3-[5-butoxy-2-(3-formyl-4-pyridin-3-ylphenyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-butoxy-2-(3-formyl-4-pyridin-3-ylphenyl)phenyl]prop-2-enoate
PubChem CID88943025
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Nameethyl (E)-3-[5-butoxy-2-(3-formyl-4-pyridin-3-ylphenyl)phenyl]prop-2-enoate
SMILESCCCCOc1ccc(-c2ccc(-c3cccnc3)c(C=O)c2)c(/C=C/C(=O)OCC)c1
InChIInChI=1S/C27H27NO4/c1-3-5-15-32-24-10-12-25(21(17-24)9-13-27(30)31-4-2)20-8-11-26(23(16-20)19-29)22-7-6-14-28-18-22/h6-14,16-19H,3-5,15H2,1-2H3/b13-9+
InChIKeyGROSHRULGHLPCW-UKTHLTGXSA-N
XLogP5.98
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate
CID 130342690
(E)-3-[2-(3-formyl-4-pyridin-3-ylphenyl)-5-phenylmethoxyphenyl]prop-2-enoic acid
CID 87293717
ethyl (E)-3-(5-nitro-2-pyridin-3-ylphenyl)prop-2-enoate
CID 101198213
ethyl (E)-3-[2-[3-formyl-4-[3-(trifluoromethyl)phenyl]phenyl]-5-methoxyphenyl]prop-2-enoate
CID 130342694
ethyl (E)-3-[2-(3,4-dimethoxyphenyl)-5-methoxyphenyl]prop-2-enoate
CID 5379229
ethyl 3-(1-methyl-5-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 91001868
ethyl (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate
CID 86606626
ethyl (E)-3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-enoate
CID 177345396
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
ethyl (E)-3-[2-[3-ethyl-4-(3-ethyl-4-methoxyphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate
CID 130342940
ethyl (E)-3-(4-pyridin-3-yloxyphenyl)prop-2-enoate
CID 86741940
CID 158791262
CID 158791262

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-butoxy-2-(3-formyl-4-pyridin-3-ylphenyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-butoxy-2-(3-formyl-4-pyridin-3-ylphenyl)phenyl]prop-2-enoate (CID 88943025) is ethyl (E)-3-[5-butoxy-2-(3-formyl-4-pyridin-3-ylphenyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-butoxy-2-(3-formyl-4-pyridin-3-ylphenyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-butoxy-2-(3-formyl-4-pyridin-3-ylphenyl)phenyl]prop-2-enoate is CCCCOc1ccc(-c2ccc(-c3cccnc3)c(C=O)c2)c(/C=C/C(=O)OCC)c1.
What is the InChIKey of ethyl (E)-3-[5-butoxy-2-(3-formyl-4-pyridin-3-ylphenyl)phenyl]prop-2-enoate?
The InChIKey is GROSHRULGHLPCW-UKTHLTGXSA-N. The full InChI is InChI=1S/C27H27NO4/c1-3-5-15-32-24-10-12-25(21(17-24)9-13-27(30)31-4-2)20-8-11-26(23(16-20)19-29)22-7-6-14-28-18-22/h6-14,16-19H,3-5,15H2,1-2H3/b13-9+.
What are the key properties of ethyl (E)-3-[5-butoxy-2-(3-formyl-4-pyridin-3-ylphenyl)phenyl]prop-2-enoate?
ethyl (E)-3-[5-butoxy-2-(3-formyl-4-pyridin-3-ylphenyl)phenyl]prop-2-enoate has a molecular weight of 429.52 g/mol, XLogP of 5.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-butoxy-2-(3-formyl-4-pyridin-3-ylphenyl)phenyl]prop-2-enoate is sourced from PubChem (CID 88943025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).