methyl (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(3-oxo-3-phenylprop-1-enyl)-2-pyridinyl]prop-2-enoate

C29H29NO5 — CID 154159572

IUPACmethyl (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(3-oxo-3-phenylprop-1-enyl)-2-pyridinyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1nc(C=CC(=O)c2ccccc2)ccc1OCCCCc1ccc(OC)cc1
InChIInChI=1S/C29H29NO5/c1-33-25-15-11-22(12-16-25)8-6-7-21-35-28-19-14-24(30-26(28)17-20-29(32)34-2)13-18-27(31)23-9-4-3-5-10-23/h3-5,9-20H,6-8,21H2,1-2H3/b18-13?,20-17+
InChIKeySGJBAJUWXMFWMA-LBDUUHOCSA-N
MW471.55 g/mol
LogP5.57
Rot. Bonds12

About methyl (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(3-oxo-3-phenylprop-1-enyl)-2-pyridinyl]prop-2-enoate

methyl (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(3-oxo-3-phenylprop-1-enyl)-2-pyridinyl]prop-2-enoate (PubChem CID 154159572) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is methyl (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(3-oxo-3-phenylprop-1-enyl)-2-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(3-oxo-3-phenylprop-1-enyl)-2-pyridinyl]prop-2-enoate
PubChem CID154159572
Molecular FormulaC29H29NO5
Molecular Weight471.55 g/mol
Exact Mass471.20
IUPAC Namemethyl (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(3-oxo-3-phenylprop-1-enyl)-2-pyridinyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1nc(C=CC(=O)c2ccccc2)ccc1OCCCCc1ccc(OC)cc1
InChIInChI=1S/C29H29NO5/c1-33-25-15-11-22(12-16-25)8-6-7-21-35-28-19-14-24(30-26(28)17-20-29(32)34-2)13-18-27(31)23-9-4-3-5-10-23/h3-5,9-20H,6-8,21H2,1-2H3/b18-13?,20-17+
InChIKeySGJBAJUWXMFWMA-LBDUUHOCSA-N
XLogP5.57
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(3-oxo-3-phenylprop-1-enyl)-2-pyridinyl]prop-2-enoate with MolForge

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Related Compounds

methyl 3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoate
CID 54480168
3-[3-[4-(4-methoxyphenyl)butoxy]-6-[(2-methylphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
CID 57194798
3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinylmethyl]benzoic acid
CID 10325873
(E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
CID 19037969
3-[[6-[(E)-2-carboxylatoethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methoxy]benzoate
CID 23257863
3-[2-[[6-(2-carboxyethenyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]sulfanyl]-2-hydroxyethyl]benzoic acid
CID 67711250
methyl (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoate
CID 10767837
3-[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-2-ethylbenzoic acid
CID 67584479
(E)-3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
CID 19027963
3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
CID 56983072
5-[[6-(2-carboxyethenyl)-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-dihydroxy-λ4-sulfanyl]pentanoic acid
CID 67873493
(E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026801

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(3-oxo-3-phenylprop-1-enyl)-2-pyridinyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(3-oxo-3-phenylprop-1-enyl)-2-pyridinyl]prop-2-enoate (CID 154159572) is methyl (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(3-oxo-3-phenylprop-1-enyl)-2-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(3-oxo-3-phenylprop-1-enyl)-2-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(3-oxo-3-phenylprop-1-enyl)-2-pyridinyl]prop-2-enoate is COC(=O)/C=C/c1nc(C=CC(=O)c2ccccc2)ccc1OCCCCc1ccc(OC)cc1.
What is the InChIKey of methyl (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(3-oxo-3-phenylprop-1-enyl)-2-pyridinyl]prop-2-enoate?
The InChIKey is SGJBAJUWXMFWMA-LBDUUHOCSA-N. The full InChI is InChI=1S/C29H29NO5/c1-33-25-15-11-22(12-16-25)8-6-7-21-35-28-19-14-24(30-26(28)17-20-29(32)34-2)13-18-27(31)23-9-4-3-5-10-23/h3-5,9-20H,6-8,21H2,1-2H3/b18-13?,20-17+.
What are the key properties of methyl (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(3-oxo-3-phenylprop-1-enyl)-2-pyridinyl]prop-2-enoate?
methyl (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(3-oxo-3-phenylprop-1-enyl)-2-pyridinyl]prop-2-enoate has a molecular weight of 471.55 g/mol, XLogP of 5.57, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(3-oxo-3-phenylprop-1-enyl)-2-pyridinyl]prop-2-enoate is sourced from PubChem (CID 154159572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).