3-[[6-[(E)-2-carboxylatoethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methoxy]benzoate

C31H33NO7-2 — CID 23257863

IUPAC3-[[6-[(E)-2-carboxylatoethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methoxy]benzoate
SMILESCOc1ccc(CCCCCCCCOc2ccc(COc3cccc(C(=O)[O-])c3)nc2/C=C/C(=O)[O-])cc1
InChIInChI=1S/C31H35NO7/c1-37-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-38-29-18-14-25(32-28(29)17-19-30(33)34)22-39-27-11-8-10-24(21-27)31(35)36/h8,10-19,21H,2-7,9,20,22H2,1H3,(H,33,34)(H,35,36)/p-2/b19-17+
InChIKeyPGTNSWQHLFEFDD-HTXNQAPBSA-L
MW531.61 g/mol
LogP3.76
Rot. Bonds17

About 3-[[6-[(E)-2-carboxylatoethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methoxy]benzoate

3-[[6-[(E)-2-carboxylatoethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methoxy]benzoate (PubChem CID 23257863) has the molecular formula C31H33NO7-2 and a molecular weight of 531.61 g/mol. Its IUPAC name is 3-[[6-[(E)-2-carboxylatoethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methoxy]benzoate.

Molecular Properties

Compound Name3-[[6-[(E)-2-carboxylatoethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methoxy]benzoate
PubChem CID23257863
Molecular FormulaC31H33NO7-2
Molecular Weight531.61 g/mol
Exact Mass531.23
IUPAC Name3-[[6-[(E)-2-carboxylatoethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methoxy]benzoate
SMILESCOc1ccc(CCCCCCCCOc2ccc(COc3cccc(C(=O)[O-])c3)nc2/C=C/C(=O)[O-])cc1
InChIInChI=1S/C31H35NO7/c1-37-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-38-29-18-14-25(32-28(29)17-19-30(33)34)22-39-27-11-8-10-24(21-27)31(35)36/h8,10-19,21H,2-7,9,20,22H2,1H3,(H,33,34)(H,35,36)/p-2/b19-17+
InChIKeyPGTNSWQHLFEFDD-HTXNQAPBSA-L
XLogP3.76
TPSA120.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[6-[(E)-2-carboxylatoethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methoxy]benzoate with MolForge

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Launch Full Analysis

Related Compounds

lithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate
CID 23671022
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
(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
methyl 3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoate
CID 54480168
methyl (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(3-oxo-3-phenylprop-1-enyl)-2-pyridinyl]prop-2-enoate
CID 154159572
3-[3-[4-(4-methoxyphenyl)butoxy]-6-[(2-methylphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
CID 57194798
3-[2-[[6-(2-carboxyethenyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]sulfanyl]-2-hydroxyethyl]benzoic acid
CID 67711250
3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(1-methylimidazol-2-yl)methylsulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
CID 67811287
3-[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-2-ethylbenzoic acid
CID 67584479
5-[[6-(2-carboxyethenyl)-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-dihydroxy-λ4-sulfanyl]pentanoic acid
CID 67873493

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(E)-2-carboxylatoethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methoxy]benzoate?
The IUPAC name of 3-[[6-[(E)-2-carboxylatoethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methoxy]benzoate (CID 23257863) is 3-[[6-[(E)-2-carboxylatoethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methoxy]benzoate.
What is the SMILES notation for 3-[[6-[(E)-2-carboxylatoethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methoxy]benzoate?
The canonical SMILES for 3-[[6-[(E)-2-carboxylatoethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methoxy]benzoate is COc1ccc(CCCCCCCCOc2ccc(COc3cccc(C(=O)[O-])c3)nc2/C=C/C(=O)[O-])cc1.
What is the InChIKey of 3-[[6-[(E)-2-carboxylatoethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methoxy]benzoate?
The InChIKey is PGTNSWQHLFEFDD-HTXNQAPBSA-L. The full InChI is InChI=1S/C31H35NO7/c1-37-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-38-29-18-14-25(32-28(29)17-19-30(33)34)22-39-27-11-8-10-24(21-27)31(35)36/h8,10-19,21H,2-7,9,20,22H2,1H3,(H,33,34)(H,35,36)/p-2/b19-17+.
What are the key properties of 3-[[6-[(E)-2-carboxylatoethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methoxy]benzoate?
3-[[6-[(E)-2-carboxylatoethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methoxy]benzoate has a molecular weight of 531.61 g/mol, XLogP of 3.76, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(E)-2-carboxylatoethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methoxy]benzoate is sourced from PubChem (CID 23257863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).