2-(1-benzofuran-2-yl)-3-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one

C34H21Cl2N3O3 — CID 126287877

IUPAC2-(1-benzofuran-2-yl)-3-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc(Cl)c(OCc2cccc3ccccc23)c(Cl)c1
InChIInChI=1S/C34H21Cl2N3O3/c35-27-16-21(17-28(36)32(27)41-20-24-11-7-10-22-8-1-3-12-25(22)24)19-37-39-33(31-18-23-9-2-6-15-30(23)42-31)38-29-14-5-4-13-26(29)34(39)40/h1-19H,20H2
InChIKeyNYOONIJWLKDORE-UHFFFAOYSA-N
MW590.47 g/mol
LogP8.73
Rot. Bonds6

About 2-(1-benzofuran-2-yl)-3-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126287877) has the molecular formula C34H21Cl2N3O3 and a molecular weight of 590.47 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
PubChem CID126287877
Molecular FormulaC34H21Cl2N3O3
Molecular Weight590.47 g/mol
Exact Mass589.10
IUPAC Name2-(1-benzofuran-2-yl)-3-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc(Cl)c(OCc2cccc3ccccc23)c(Cl)c1
InChIInChI=1S/C34H21Cl2N3O3/c35-27-16-21(17-28(36)32(27)41-20-24-11-7-10-22-8-1-3-12-25(22)24)19-37-39-33(31-18-23-9-2-6-15-30(23)42-31)38-29-14-5-4-13-26(29)34(39)40/h1-19H,20H2
InChIKeyNYOONIJWLKDORE-UHFFFAOYSA-N
XLogP8.73
TPSA69.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.47
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126300308
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126313844
2-(5-chloro-1-benzofuran-2-yl)-3-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126289573
2-(1-benzofuran-2-yl)-3-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126301804
4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzoic acid
CID 126294424
2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126299676
2-(1-benzofuran-2-yl)-3-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126305013
2-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dibromophenoxy]methyl]benzonitrile
CID 126292336
2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126299238
2-(5-chloro-1-benzofuran-2-yl)-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126304070
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-chlorophenoxy]acetonitrile
CID 126291958
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 126311776

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126287877) is 2-(1-benzofuran-2-yl)-3-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc(Cl)c(OCc2cccc3ccccc23)c(Cl)c1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is NYOONIJWLKDORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21Cl2N3O3/c35-27-16-21(17-28(36)32(27)41-20-24-11-7-10-22-8-1-3-12-25(22)24)19-37-39-33(31-18-23-9-2-6-15-30(23)42-31)38-29-14-5-4-13-26(29)34(39)40/h1-19H,20H2.
What are the key properties of 2-(1-benzofuran-2-yl)-3-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?
2-(1-benzofuran-2-yl)-3-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 590.47 g/mol, XLogP of 8.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-3-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126287877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).