(3E)-7-chloro-3-[(2,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C20H17ClN2O3 — CID 70509659

IUPAC(3E)-7-chloro-3-[(2,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESCOc1ccc(OC)c(/C=C2\CCn3c2nc2ccc(Cl)cc2c3=O)c1
InChIInChI=1S/C20H17ClN2O3/c1-25-15-4-6-18(26-2)13(10-15)9-12-7-8-23-19(12)22-17-5-3-14(21)11-16(17)20(23)24/h3-6,9-11H,7-8H2,1-2H3/b12-9+
InChIKeyKCQDJDAOUAZQAG-FMIVXFBMSA-N
MW368.82 g/mol
LogP4.01
Rot. Bonds3

About (3E)-7-chloro-3-[(2,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3E)-7-chloro-3-[(2,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 70509659) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is (3E)-7-chloro-3-[(2,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3E)-7-chloro-3-[(2,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID70509659
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name(3E)-7-chloro-3-[(2,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESCOc1ccc(OC)c(/C=C2\CCn3c2nc2ccc(Cl)cc2c3=O)c1
InChIInChI=1S/C20H17ClN2O3/c1-25-15-4-6-18(26-2)13(10-15)9-12-7-8-23-19(12)22-17-5-3-14(21)11-16(17)20(23)24/h3-6,9-11H,7-8H2,1-2H3/b12-9+
InChIKeyKCQDJDAOUAZQAG-FMIVXFBMSA-N
XLogP4.01
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3E)-7-chloro-3-[(2,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3E)-7-chloro-3-[(2,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 70509659) is (3E)-7-chloro-3-[(2,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3E)-7-chloro-3-[(2,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3E)-7-chloro-3-[(2,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is COc1ccc(OC)c(/C=C2\CCn3c2nc2ccc(Cl)cc2c3=O)c1.
What is the InChIKey of (3E)-7-chloro-3-[(2,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is KCQDJDAOUAZQAG-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c1-25-15-4-6-18(26-2)13(10-15)9-12-7-8-23-19(12)22-17-5-3-14(21)11-16(17)20(23)24/h3-6,9-11H,7-8H2,1-2H3/b12-9+.
What are the key properties of (3E)-7-chloro-3-[(2,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3E)-7-chloro-3-[(2,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 368.82 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-7-chloro-3-[(2,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 70509659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).