(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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Related Compounds

2,4-dimethoxy-N-(3-phenyl-1,8-naphthyridin-2-yl)benzamide
CID 42111217
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(4-methoxyphenyl)-1,8-naphthyridin-2-amine
CID 10982194
(E)-3-(4-chlorophenyl)-1-[4-[[3-(4-methoxyphenyl)-1,8-naphthyridin-2-yl]amino]phenyl]prop-2-en-1-one
CID 11016471
3-(4-methoxyphenyl)-1,8-naphthyridine
CID 132535083
2-(4-methoxyphenyl)-N-(1-phenylbutylideneamino)acetamide
CID 3467394
1-(4-ethylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 18428800
4-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]-4-phenylbutanoic acid
CID 4247588
methyl 4-(1,8-naphthyridin-2-ylmethyl)benzoate
CID 134944004
2-[[3-(4-chlorophenyl)-1,8-naphthyridin-2-yl]amino]-3-phenylpropanoic acid
CID 11729142
N-[1-(4-ethylphenyl)ethylideneamino]-2-(4-methoxyphenyl)acetamide
CID 4247577
4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid;methyl 4-[2-(4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoate
CID 160652206
3-[4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]phenyl]propanoic acid
CID 138532242

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).