(4E)-4-(4-ethylphenyl)-4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]hydrazinylidene]butanoic acid

C27H26N4O3 — CID 10895701

IUPAC(4E)-4-(4-ethylphenyl)-4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]hydrazinylidene]butanoic acid
SMILESCCc1ccc(/C(CCC(=O)O)=N/Nc2nc3ncccc3cc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H26N4O3/c1-3-18-6-8-20(9-7-18)24(14-15-25(32)33)30-31-27-23(19-10-12-22(34-2)13-11-19)17-21-5-4-16-28-26(21)29-27/h4-13,16-17H,3,14-15H2,1-2H3,(H,32,33)(H,28,29,31)/b30-24+
InChIKeySTDIHDWSDDXELK-BGABXYSRSA-N
MW454.53 g/mol
LogP5.55
Rot. Bonds9

About (4E)-4-(4-ethylphenyl)-4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]hydrazinylidene]butanoic acid

(4E)-4-(4-ethylphenyl)-4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]hydrazinylidene]butanoic acid (PubChem CID 10895701) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is (4E)-4-(4-ethylphenyl)-4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]hydrazinylidene]butanoic acid.

Molecular Properties

Compound Name(4E)-4-(4-ethylphenyl)-4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]hydrazinylidene]butanoic acid
PubChem CID10895701
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name(4E)-4-(4-ethylphenyl)-4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]hydrazinylidene]butanoic acid
SMILESCCc1ccc(/C(CCC(=O)O)=N/Nc2nc3ncccc3cc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H26N4O3/c1-3-18-6-8-20(9-7-18)24(14-15-25(32)33)30-31-27-23(19-10-12-22(34-2)13-11-19)17-21-5-4-16-28-26(21)29-27/h4-13,16-17H,3,14-15H2,1-2H3,(H,32,33)(H,28,29,31)/b30-24+
InChIKeySTDIHDWSDDXELK-BGABXYSRSA-N
XLogP5.55
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(4-ethylphenyl)-4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]hydrazinylidene]butanoic acid?
The IUPAC name of (4E)-4-(4-ethylphenyl)-4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]hydrazinylidene]butanoic acid (CID 10895701) is (4E)-4-(4-ethylphenyl)-4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]hydrazinylidene]butanoic acid.
What is the SMILES notation for (4E)-4-(4-ethylphenyl)-4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]hydrazinylidene]butanoic acid?
The canonical SMILES for (4E)-4-(4-ethylphenyl)-4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]hydrazinylidene]butanoic acid is CCc1ccc(/C(CCC(=O)O)=N/Nc2nc3ncccc3cc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of (4E)-4-(4-ethylphenyl)-4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]hydrazinylidene]butanoic acid?
The InChIKey is STDIHDWSDDXELK-BGABXYSRSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-3-18-6-8-20(9-7-18)24(14-15-25(32)33)30-31-27-23(19-10-12-22(34-2)13-11-19)17-21-5-4-16-28-26(21)29-27/h4-13,16-17H,3,14-15H2,1-2H3,(H,32,33)(H,28,29,31)/b30-24+.
What are the key properties of (4E)-4-(4-ethylphenyl)-4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]hydrazinylidene]butanoic acid?
(4E)-4-(4-ethylphenyl)-4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]hydrazinylidene]butanoic acid has a molecular weight of 454.53 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(4-ethylphenyl)-4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]hydrazinylidene]butanoic acid is sourced from PubChem (CID 10895701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).