ethyl (E)-7-[3-[(4-formylphenyl)methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate

C28H29NO4 — CID 10411159

IUPACethyl (E)-7-[3-[(4-formylphenyl)methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
SMILESCCOC(=O)CCCC/C=C(/c1cccnc1)c1cccc(OCc2ccc(C=O)cc2)c1
InChIInChI=1S/C28H29NO4/c1-2-32-28(31)12-5-3-4-11-27(25-9-7-17-29-19-25)24-8-6-10-26(18-24)33-21-23-15-13-22(20-30)14-16-23/h6-11,13-20H,2-5,12,21H2,1H3/b27-11+
InChIKeyXOBNZWLSCGKVOV-LUOAPIJWSA-N
MW443.54 g/mol
LogP6.03
Rot. Bonds12

About ethyl (E)-7-[3-[(4-formylphenyl)methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate

ethyl (E)-7-[3-[(4-formylphenyl)methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate (PubChem CID 10411159) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is ethyl (E)-7-[3-[(4-formylphenyl)methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate.

Molecular Properties

Compound Nameethyl (E)-7-[3-[(4-formylphenyl)methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
PubChem CID10411159
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Nameethyl (E)-7-[3-[(4-formylphenyl)methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
SMILESCCOC(=O)CCCC/C=C(/c1cccnc1)c1cccc(OCc2ccc(C=O)cc2)c1
InChIInChI=1S/C28H29NO4/c1-2-32-28(31)12-5-3-4-11-27(25-9-7-17-29-19-25)24-8-6-10-26(18-24)33-21-23-15-13-22(20-30)14-16-23/h6-11,13-20H,2-5,12,21H2,1H3/b27-11+
InChIKeyXOBNZWLSCGKVOV-LUOAPIJWSA-N
XLogP6.03
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 56.03
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'}

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Related Compounds

ethyl (E)-7-[3-[[4-(diethoxymethyl)phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
CID 10324283
ethyl (E)-7-(5-formyl-3-pyridinyl)-7-phenylhept-6-enoate
CID 10382440
ethyl (E)-7-[4-[[4-[(2S,4S,5R)-5-[(Z)-6-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,3-dioxan-2-yl]phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
CID 10373635
(Z)-7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
CID 10320222
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
(E)-10-phenyl-10-pyridin-3-yldec-9-enoic acid
CID 13417263
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate
CID 10020139
1-[3-(pyridin-3-ylmethoxy)phenyl]ethanone
CID 24704115
methyl (E)-6-[3-[[(E)-1-methylsulfanyl-2-nitroethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate
CID 10693063
4-methylbenzaldehyde;3-[(4-methylphenyl)methoxy]benzaldehyde
CID 161145970
ethyl (E)-7-[4-[5-[(2S,4S,5R)-5-[(Z)-6-ethoxy-6-oxohex-2-enyl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]-5-methylhexoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
CID 10417577

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-[3-[(4-formylphenyl)methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate?
The IUPAC name of ethyl (E)-7-[3-[(4-formylphenyl)methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate (CID 10411159) is ethyl (E)-7-[3-[(4-formylphenyl)methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate.
What is the SMILES notation for ethyl (E)-7-[3-[(4-formylphenyl)methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate?
The canonical SMILES for ethyl (E)-7-[3-[(4-formylphenyl)methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate is CCOC(=O)CCCC/C=C(/c1cccnc1)c1cccc(OCc2ccc(C=O)cc2)c1.
What is the InChIKey of ethyl (E)-7-[3-[(4-formylphenyl)methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate?
The InChIKey is XOBNZWLSCGKVOV-LUOAPIJWSA-N. The full InChI is InChI=1S/C28H29NO4/c1-2-32-28(31)12-5-3-4-11-27(25-9-7-17-29-19-25)24-8-6-10-26(18-24)33-21-23-15-13-22(20-30)14-16-23/h6-11,13-20H,2-5,12,21H2,1H3/b27-11+.
What are the key properties of ethyl (E)-7-[3-[(4-formylphenyl)methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate?
ethyl (E)-7-[3-[(4-formylphenyl)methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate has a molecular weight of 443.54 g/mol, XLogP of 6.03, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-[3-[(4-formylphenyl)methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate is sourced from PubChem (CID 10411159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).