2-chloro-4-[5-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-4-oxopentoxy]benzonitrile

C24H24ClN3O4 — CID 147334687

IUPAC2-chloro-4-[5-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-4-oxopentoxy]benzonitrile
SMILESCCn1c(=O)c2cc(CC(=O)CCCOc3ccc(C#N)c(Cl)c3)ccc2n(CC)c1=O
InChIInChI=1S/C24H24ClN3O4/c1-3-27-22-10-7-16(13-20(22)23(30)28(4-2)24(27)31)12-18(29)6-5-11-32-19-9-8-17(15-26)21(25)14-19/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeyDCIHDSYOPMIODD-UHFFFAOYSA-N
MW453.93 g/mol
LogP3.70
Rot. Bonds9

About 2-chloro-4-[5-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-4-oxopentoxy]benzonitrile

2-chloro-4-[5-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-4-oxopentoxy]benzonitrile (PubChem CID 147334687) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is 2-chloro-4-[5-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-4-oxopentoxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[5-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-4-oxopentoxy]benzonitrile
PubChem CID147334687
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Name2-chloro-4-[5-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-4-oxopentoxy]benzonitrile
SMILESCCn1c(=O)c2cc(CC(=O)CCCOc3ccc(C#N)c(Cl)c3)ccc2n(CC)c1=O
InChIInChI=1S/C24H24ClN3O4/c1-3-27-22-10-7-16(13-20(22)23(30)28(4-2)24(27)31)12-18(29)6-5-11-32-19-9-8-17(15-26)21(25)14-19/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeyDCIHDSYOPMIODD-UHFFFAOYSA-N
XLogP3.70
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[2-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)hydrazinyl]benzonitrile
CID 154468806
cis-(1R,2S)-1-N-(3-chloro-4-cyanophenyl)-2-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)cyclopropane-1,2-dicarboxamide
CID 130221572
2-[(3-chloro-4-cyanophenoxy)methyl]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide
CID 130221060
3-(3-chloro-4-cyanophenoxy)-N-ethylpropanamide
CID 102724123
2-chloro-4-decoxybenzonitrile
CID 102724082
N-[4-(3-chloro-4-cyanoanilino)-4-oxo-2-propan-2-ylbutyl]-1,3-diethyl-2,4-dioxoquinazoline-6-carboxamide
CID 118658743
2-chloro-4-(2-hydroxyethoxy)benzonitrile
CID 62948337
methyl 1,3-diethyl-2,4-dioxoquinazoline-6-carboxylate
CID 118658750
2-chloro-4-[(4-ethylphenyl)methoxy]benzonitrile
CID 102723978
2-chloro-4-[2-(2-hydroxyethoxy)ethoxy]benzonitrile
CID 102674632
N'-(3-chloro-4-cyanophenyl)-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]-2-hydroxypentanediamide
CID 140820409
2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 102674649

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-4-oxopentoxy]benzonitrile?
The IUPAC name of 2-chloro-4-[5-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-4-oxopentoxy]benzonitrile (CID 147334687) is 2-chloro-4-[5-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-4-oxopentoxy]benzonitrile.
What is the SMILES notation for 2-chloro-4-[5-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-4-oxopentoxy]benzonitrile?
The canonical SMILES for 2-chloro-4-[5-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-4-oxopentoxy]benzonitrile is CCn1c(=O)c2cc(CC(=O)CCCOc3ccc(C#N)c(Cl)c3)ccc2n(CC)c1=O.
What is the InChIKey of 2-chloro-4-[5-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-4-oxopentoxy]benzonitrile?
The InChIKey is DCIHDSYOPMIODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-3-27-22-10-7-16(13-20(22)23(30)28(4-2)24(27)31)12-18(29)6-5-11-32-19-9-8-17(15-26)21(25)14-19/h7-10,13-14H,3-6,11-12H2,1-2H3.
What are the key properties of 2-chloro-4-[5-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-4-oxopentoxy]benzonitrile?
2-chloro-4-[5-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-4-oxopentoxy]benzonitrile has a molecular weight of 453.93 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-4-oxopentoxy]benzonitrile is sourced from PubChem (CID 147334687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).