(3E)-7-chloro-3-[(4-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C19H15ClN2O — CID 27102476

IUPAC(3E)-7-chloro-3-[(4-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESCc1ccc(/C=C2\CCn3c2nc2ccc(Cl)cc2c3=O)cc1
InChIInChI=1S/C19H15ClN2O/c1-12-2-4-13(5-3-12)10-14-8-9-22-18(14)21-17-7-6-15(20)11-16(17)19(22)23/h2-7,10-11H,8-9H2,1H3/b14-10+
InChIKeyFSTWIFDINJWZLH-GXDHUFHOSA-N
MW322.80 g/mol
LogP4.30
Rot. Bonds1

About (3E)-7-chloro-3-[(4-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3E)-7-chloro-3-[(4-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 27102476) has the molecular formula C19H15ClN2O and a molecular weight of 322.80 g/mol. Its IUPAC name is (3E)-7-chloro-3-[(4-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3E)-7-chloro-3-[(4-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID27102476
Molecular FormulaC19H15ClN2O
Molecular Weight322.80 g/mol
Exact Mass322.09
IUPAC Name(3E)-7-chloro-3-[(4-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESCc1ccc(/C=C2\CCn3c2nc2ccc(Cl)cc2c3=O)cc1
InChIInChI=1S/C19H15ClN2O/c1-12-2-4-13(5-3-12)10-14-8-9-22-18(14)21-17-7-6-15(20)11-16(17)19(22)23/h2-7,10-11H,8-9H2,1H3/b14-10+
InChIKeyFSTWIFDINJWZLH-GXDHUFHOSA-N
XLogP4.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 54309252
(3Z)-6-chloro-3-[(4-chlorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 92931334
6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 4795679
(3E)-7-chloro-3-[(2-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 18077590
7-chloro-3-[(2-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 54210302
6-chloro-3-[(3-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 4816730
(3E)-7-chloro-3-[(2,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 70509659
(3E)-7-chloro-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 25475188
(3E)-6-chloro-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 6214814
7-amino-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 54009576
(3Z)-7-chloro-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 17422639
(3E)-3-benzylidene-5,7-dichloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 13105059

Frequently Asked Questions

What is the IUPAC name of (3E)-7-chloro-3-[(4-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3E)-7-chloro-3-[(4-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 27102476) is (3E)-7-chloro-3-[(4-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3E)-7-chloro-3-[(4-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3E)-7-chloro-3-[(4-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is Cc1ccc(/C=C2\CCn3c2nc2ccc(Cl)cc2c3=O)cc1.
What is the InChIKey of (3E)-7-chloro-3-[(4-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is FSTWIFDINJWZLH-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H15ClN2O/c1-12-2-4-13(5-3-12)10-14-8-9-22-18(14)21-17-7-6-15(20)11-16(17)19(22)23/h2-7,10-11H,8-9H2,1H3/b14-10+.
What are the key properties of (3E)-7-chloro-3-[(4-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3E)-7-chloro-3-[(4-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 322.80 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-7-chloro-3-[(4-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 27102476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).