3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one

C30H22Cl2IN3O3 — CID 126405625

IUPAC3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H22Cl2IN3O3/c1-2-38-27-16-20(15-25(33)28(27)39-18-19-12-13-23(31)24(32)14-19)17-34-36-29(21-8-4-3-5-9-21)35-26-11-7-6-10-22(26)30(36)37/h3-17H,2,18H2,1H3
InChIKeyCCBGVXYOPWFHCG-UHFFFAOYSA-N
MW670.33 g/mol
LogP7.83
Rot. Bonds8

About 3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126405625) has the molecular formula C30H22Cl2IN3O3 and a molecular weight of 670.33 g/mol. Its IUPAC name is 3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126405625
Molecular FormulaC30H22Cl2IN3O3
Molecular Weight670.33 g/mol
Exact Mass669.01
IUPAC Name3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H22Cl2IN3O3/c1-2-38-27-16-20(15-25(33)28(27)39-18-19-12-13-23(31)24(32)14-19)17-34-36-29(21-8-4-3-5-9-21)35-26-11-7-6-10-22(26)30(36)37/h3-17H,2,18H2,1H3
InChIKeyCCBGVXYOPWFHCG-UHFFFAOYSA-N
XLogP7.83
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.33
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406150
2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126406766
3-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126280842
3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126408624
2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126409476
3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126405181
3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410985
2-[2-chloro-6-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126408443
3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408846
2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126307025
4-[[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126294689
3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410697

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126405625) is 3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one is CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is CCBGVXYOPWFHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2IN3O3/c1-2-38-27-16-20(15-25(33)28(27)39-18-19-12-13-23(31)24(32)14-19)17-34-36-29(21-8-4-3-5-9-21)35-26-11-7-6-10-22(26)30(36)37/h3-17H,2,18H2,1H3.
What are the key properties of 3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 670.33 g/mol, XLogP of 7.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126405625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).