4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid

C27H21NO5 — CID 3583686

IUPAC4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid
SMILESCOc1cc(C=C(C(=O)C(=O)O)c2ccc3ccccc3n2)ccc1OCc1ccccc1
InChIInChI=1S/C27H21NO5/c1-32-25-16-19(11-14-24(25)33-17-18-7-3-2-4-8-18)15-21(26(29)27(30)31)23-13-12-20-9-5-6-10-22(20)28-23/h2-16H,17H2,1H3,(H,30,31)
InChIKeyVAGTUOOZPXMFLN-UHFFFAOYSA-N
MW439.47 g/mol
LogP5.02
Rot. Bonds8

About 4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid

4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid (PubChem CID 3583686) has the molecular formula C27H21NO5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid.

Molecular Properties

Compound Name4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid
PubChem CID3583686
Molecular FormulaC27H21NO5
Molecular Weight439.47 g/mol
Exact Mass439.14
IUPAC Name4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid
SMILESCOc1cc(C=C(C(=O)C(=O)O)c2ccc3ccccc3n2)ccc1OCc1ccccc1
InChIInChI=1S/C27H21NO5/c1-32-25-16-19(11-14-24(25)33-17-18-7-3-2-4-8-18)15-21(26(29)27(30)31)23-13-12-20-9-5-6-10-22(20)28-23/h2-16H,17H2,1H3,(H,30,31)
InChIKeyVAGTUOOZPXMFLN-UHFFFAOYSA-N
XLogP5.02
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis[(3-methoxy-4-phenylmethoxyphenyl)methylidene]butanedial
CID 85426297
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
4-(1,3-benzodioxol-5-yl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid
CID 4675600
2-oxo-3-quinolin-2-yl-4-thiophen-3-ylbut-3-enoic acid
CID 4556273
(E)-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylbut-3-en-2-one
CID 22246671
2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 3507291
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide
CID 2876034
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-methylmethanamine
CID 96885458
2-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135991458
(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-quinolin-5-ylprop-2-enamide
CID 2404333
2-methoxy-4-(2-methoxyethenyl)-1-phenylmethoxybenzene
CID 54126247

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid?
The IUPAC name of 4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid (CID 3583686) is 4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid.
What is the SMILES notation for 4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid?
The canonical SMILES for 4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid is COc1cc(C=C(C(=O)C(=O)O)c2ccc3ccccc3n2)ccc1OCc1ccccc1.
What is the InChIKey of 4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid?
The InChIKey is VAGTUOOZPXMFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO5/c1-32-25-16-19(11-14-24(25)33-17-18-7-3-2-4-8-18)15-21(26(29)27(30)31)23-13-12-20-9-5-6-10-22(20)28-23/h2-16H,17H2,1H3,(H,30,31).
What are the key properties of 4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid?
4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid has a molecular weight of 439.47 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid is sourced from PubChem (CID 3583686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).