(3Z)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

C27H22N2O5 — CID 20849991

IUPAC(3Z)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESCOc1ccc(/C=C2/CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1OCc1ccccc1
InChIInChI=1S/C27H22N2O5/c1-33-23-10-7-18(14-24(23)34-16-17-5-3-2-4-6-17)13-19-11-12-29-25(19)28-22-15-20(27(31)32)8-9-21(22)26(29)30/h2-10,13-15H,11-12,16H2,1H3,(H,31,32)/b19-13-
InChIKeyUBOAOYDJKYUKAF-UYRXBGFRSA-N
MW454.48 g/mol
LogP4.63
Rot. Bonds6

About (3Z)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

(3Z)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (PubChem CID 20849991) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is (3Z)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name(3Z)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
PubChem CID20849991
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Name(3Z)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESCOc1ccc(/C=C2/CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1OCc1ccccc1
InChIInChI=1S/C27H22N2O5/c1-33-23-10-7-18(14-24(23)34-16-17-5-3-2-4-6-17)13-19-11-12-29-25(19)28-22-15-20(27(31)32)8-9-21(22)26(29)30/h2-10,13-15H,11-12,16H2,1H3,(H,31,32)/b19-13-
InChIKeyUBOAOYDJKYUKAF-UYRXBGFRSA-N
XLogP4.63
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3Z)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The IUPAC name of (3Z)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (CID 20849991) is (3Z)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.
What is the SMILES notation for (3Z)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The canonical SMILES for (3Z)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is COc1ccc(/C=C2/CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1OCc1ccccc1.
What is the InChIKey of (3Z)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The InChIKey is UBOAOYDJKYUKAF-UYRXBGFRSA-N. The full InChI is InChI=1S/C27H22N2O5/c1-33-23-10-7-18(14-24(23)34-16-17-5-3-2-4-6-17)13-19-11-12-29-25(19)28-22-15-20(27(31)32)8-9-21(22)26(29)30/h2-10,13-15H,11-12,16H2,1H3,(H,31,32)/b19-13-.
What are the key properties of (3Z)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
(3Z)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid has a molecular weight of 454.48 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is sourced from PubChem (CID 20849991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).