3-[(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

C27H18ClN3O4 — CID 126303598

IUPAC3-[(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
SMILESC#CCOc1ccc(Cl)cc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O
InChIInChI=1S/C27H18ClN3O4/c1-3-13-34-22-12-11-18(28)14-17(22)16-29-31-26(30-21-8-5-4-7-19(21)27(31)32)25-15-20-23(33-2)9-6-10-24(20)35-25/h1,4-12,14-16H,13H2,2H3
InChIKeyLCSWGLMYGDUTJG-UHFFFAOYSA-N
MW483.91 g/mol
LogP5.37
Rot. Bonds6

About 3-[(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

3-[(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126303598) has the molecular formula C27H18ClN3O4 and a molecular weight of 483.91 g/mol. Its IUPAC name is 3-[(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
PubChem CID126303598
Molecular FormulaC27H18ClN3O4
Molecular Weight483.91 g/mol
Exact Mass483.10
IUPAC Name3-[(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
SMILESC#CCOc1ccc(Cl)cc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O
InChIInChI=1S/C27H18ClN3O4/c1-3-13-34-22-12-11-18(28)14-17(22)16-29-31-26(30-21-8-5-4-7-19(21)27(31)32)25-15-20-23(33-2)9-6-10-24(20)35-25/h1,4-12,14-16H,13H2,2H3
InChIKeyLCSWGLMYGDUTJG-UHFFFAOYSA-N
XLogP5.37
TPSA78.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.91
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-chloro-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126312183
3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126304742
3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126300817
3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126295537
2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetonitrile
CID 126298406
2-(4-methoxy-1-benzofuran-2-yl)-3-[[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126305318
3-[(3,4-dichlorophenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126290274
3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126298424
3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126302535
3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126301646
3-[(2-bromo-3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126294137
methyl 2-[4-chloro-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126284924

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The IUPAC name of 3-[(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126303598) is 3-[(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.
What is the SMILES notation for 3-[(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The canonical SMILES for 3-[(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is C#CCOc1ccc(Cl)cc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O.
What is the InChIKey of 3-[(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The InChIKey is LCSWGLMYGDUTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN3O4/c1-3-13-34-22-12-11-18(28)14-17(22)16-29-31-26(30-21-8-5-4-7-19(21)27(31)32)25-15-20-23(33-2)9-6-10-24(20)35-25/h1,4-12,14-16H,13H2,2H3.
What are the key properties of 3-[(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
3-[(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 483.91 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126303598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).