methyl 3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoate

C27H29NO4S — CID 54480168

IUPACmethyl 3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoate
SMILESCOC(=O)C=Cc1nc(CSc2ccccc2)ccc1OCCCCc1ccc(OC)cc1
InChIInChI=1S/C27H29NO4S/c1-30-23-14-11-21(12-15-23)8-6-7-19-32-26-17-13-22(20-33-24-9-4-3-5-10-24)28-25(26)16-18-27(29)31-2/h3-5,9-18H,6-8,19-20H2,1-2H3
InChIKeyXOLBXVYSLZMAQF-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.97
Rot. Bonds12

About methyl 3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoate

methyl 3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoate (PubChem CID 54480168) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is methyl 3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoate
PubChem CID54480168
Molecular FormulaC27H29NO4S
Molecular Weight463.60 g/mol
Exact Mass463.18
IUPAC Namemethyl 3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoate
SMILESCOC(=O)C=Cc1nc(CSc2ccccc2)ccc1OCCCCc1ccc(OC)cc1
InChIInChI=1S/C27H29NO4S/c1-30-23-14-11-21(12-15-23)8-6-7-19-32-26-17-13-22(20-33-24-9-4-3-5-10-24)28-25(26)16-18-27(29)31-2/h3-5,9-18H,6-8,19-20H2,1-2H3
InChIKeyXOLBXVYSLZMAQF-UHFFFAOYSA-N
XLogP5.97
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.97
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 3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoate with MolForge

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Related Compounds

(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
3-[3-[4-(4-methoxyphenyl)butoxy]-6-[(2-methylphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
CID 57194798
(E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
CID 19037969
methyl (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoate
CID 10767837
methyl (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(3-oxo-3-phenylprop-1-enyl)-2-pyridinyl]prop-2-enoate
CID 154159572
lithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate
CID 23671022
(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoic acid
CID 10529082
3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(1-methylimidazol-2-yl)methylsulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
CID 67811287
3-[[6-[(E)-2-carboxylatoethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methoxy]benzoate
CID 23257863
3-[6-(1H-imidazol-2-ylmethylsulfanyl)-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
CID 67792110
3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinylmethyl]benzoic acid
CID 10325873

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoate?
The IUPAC name of methyl 3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoate (CID 54480168) is methyl 3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoate is COC(=O)C=Cc1nc(CSc2ccccc2)ccc1OCCCCc1ccc(OC)cc1.
What is the InChIKey of methyl 3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoate?
The InChIKey is XOLBXVYSLZMAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4S/c1-30-23-14-11-21(12-15-23)8-6-7-19-32-26-17-13-22(20-33-24-9-4-3-5-10-24)28-25(26)16-18-27(29)31-2/h3-5,9-18H,6-8,19-20H2,1-2H3.
What are the key properties of methyl 3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoate?
methyl 3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoate has a molecular weight of 463.60 g/mol, XLogP of 5.97, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoate is sourced from PubChem (CID 54480168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).