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

C29H22ClN3O5 — CID 126300817

IUPAC3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
SMILESC#CCOc1c(Cl)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OCC
InChIInChI=1S/C29H22ClN3O5/c1-4-13-37-27-21(30)14-18(15-25(27)36-5-2)17-31-33-28(32-22-10-7-6-9-19(22)29(33)34)26-16-20-23(35-3)11-8-12-24(20)38-26/h1,6-12,14-17H,5,13H2,2-3H3
InChIKeyBYCTVVTUAUSUJR-UHFFFAOYSA-N
MW527.96 g/mol
LogP5.76
Rot. Bonds8

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

3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126300817) has the molecular formula C29H22ClN3O5 and a molecular weight of 527.96 g/mol. Its IUPAC name is 3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
PubChem CID126300817
Molecular FormulaC29H22ClN3O5
Molecular Weight527.96 g/mol
Exact Mass527.12
IUPAC Name3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
SMILESC#CCOc1c(Cl)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OCC
InChIInChI=1S/C29H22ClN3O5/c1-4-13-37-27-21(30)14-18(15-25(27)36-5-2)17-31-33-28(32-22-10-7-6-9-19(22)29(33)34)26-16-20-23(35-3)11-8-12-24(20)38-26/h1,6-12,14-17H,5,13H2,2-3H3
InChIKeyBYCTVVTUAUSUJR-UHFFFAOYSA-N
XLogP5.76
TPSA88.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.96
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126288884
3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126287248
3-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126313490
4-[[2-chloro-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126291037
3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126297696
3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126408259
2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetonitrile
CID 126287725
methyl 2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126293346
3-[(3,4-dichlorophenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126290274
3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126302857
3-[(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126303598
3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126285988

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The IUPAC name of 3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126300817) is 3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.
What is the SMILES notation for 3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The canonical SMILES for 3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is C#CCOc1c(Cl)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OCC.
What is the InChIKey of 3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The InChIKey is BYCTVVTUAUSUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3O5/c1-4-13-37-27-21(30)14-18(15-25(27)36-5-2)17-31-33-28(32-22-10-7-6-9-19(22)29(33)34)26-16-20-23(35-3)11-8-12-24(20)38-26/h1,6-12,14-17H,5,13H2,2-3H3.
What are the key properties of 3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 527.96 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126300817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).