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

C32H39NO5 — CID 10324283

IUPACethyl (E)-7-[3-[[4-(diethoxymethyl)phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
SMILESCCOC(=O)CCCC/C=C(/c1cccnc1)c1cccc(OCc2ccc(C(OCC)OCC)cc2)c1
InChIInChI=1S/C32H39NO5/c1-4-35-31(34)16-9-7-8-15-30(28-13-11-21-33-23-28)27-12-10-14-29(22-27)38-24-25-17-19-26(20-18-25)32(36-5-2)37-6-3/h10-15,17-23,32H,4-9,16,24H2,1-3H3/b30-15+
InChIKeyKDLOJKZGSJQRRV-FJEPWZHXSA-N
MW517.67 g/mol
LogP7.29
Rot. Bonds16

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

ethyl (E)-7-[3-[[4-(diethoxymethyl)phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate (PubChem CID 10324283) has the molecular formula C32H39NO5 and a molecular weight of 517.67 g/mol. Its IUPAC name is ethyl (E)-7-[3-[[4-(diethoxymethyl)phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate.

Molecular Properties

Compound Nameethyl (E)-7-[3-[[4-(diethoxymethyl)phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
PubChem CID10324283
Molecular FormulaC32H39NO5
Molecular Weight517.67 g/mol
Exact Mass517.28
IUPAC Nameethyl (E)-7-[3-[[4-(diethoxymethyl)phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
SMILESCCOC(=O)CCCC/C=C(/c1cccnc1)c1cccc(OCc2ccc(C(OCC)OCC)cc2)c1
InChIInChI=1S/C32H39NO5/c1-4-35-31(34)16-9-7-8-15-30(28-13-11-21-33-23-28)27-12-10-14-29(22-27)38-24-25-17-19-26(20-18-25)32(36-5-2)37-6-3/h10-15,17-23,32H,4-9,16,24H2,1-3H3/b30-15+
InChIKeyKDLOJKZGSJQRRV-FJEPWZHXSA-N
XLogP7.29
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-7-[3-[(4-formylphenyl)methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
CID 10411159
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
methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate
CID 10020139
3-[(E)-1-phenylhex-1-enyl]pyridine
CID 67869388
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
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
N'-[3-[(3-methylphenyl)methoxy]benzoyl]pyridine-3-carbohydrazide
CID 35153545

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-[3-[[4-(diethoxymethyl)phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate?
The IUPAC name of ethyl (E)-7-[3-[[4-(diethoxymethyl)phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate (CID 10324283) is ethyl (E)-7-[3-[[4-(diethoxymethyl)phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate.
What is the SMILES notation for ethyl (E)-7-[3-[[4-(diethoxymethyl)phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate?
The canonical SMILES for ethyl (E)-7-[3-[[4-(diethoxymethyl)phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate is CCOC(=O)CCCC/C=C(/c1cccnc1)c1cccc(OCc2ccc(C(OCC)OCC)cc2)c1.
What is the InChIKey of ethyl (E)-7-[3-[[4-(diethoxymethyl)phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate?
The InChIKey is KDLOJKZGSJQRRV-FJEPWZHXSA-N. The full InChI is InChI=1S/C32H39NO5/c1-4-35-31(34)16-9-7-8-15-30(28-13-11-21-33-23-28)27-12-10-14-29(22-27)38-24-25-17-19-26(20-18-25)32(36-5-2)37-6-3/h10-15,17-23,32H,4-9,16,24H2,1-3H3/b30-15+.
What are the key properties of ethyl (E)-7-[3-[[4-(diethoxymethyl)phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate?
ethyl (E)-7-[3-[[4-(diethoxymethyl)phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate has a molecular weight of 517.67 g/mol, XLogP of 7.29, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-[3-[[4-(diethoxymethyl)phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate is sourced from PubChem (CID 10324283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).