2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one

C30H28Br2IN3O3 — CID 126303236

IUPAC2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1OCc1ccc(Br)cc1Br
InChIInChI=1S/C30H28Br2IN3O3/c1-2-38-27-15-19(14-25(33)28(27)39-18-21-12-13-22(31)16-24(21)32)17-34-36-29(20-8-4-3-5-9-20)35-26-11-7-6-10-23(26)30(36)37/h6-7,10-17,20H,2-5,8-9,18H2,1H3
InChIKeyJSFRPVHFTTXQFX-UHFFFAOYSA-N
MW765.28 g/mol
LogP8.43
Rot. Bonds8

About 2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one

2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126303236) has the molecular formula C30H28Br2IN3O3 and a molecular weight of 765.28 g/mol. Its IUPAC name is 2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
PubChem CID126303236
Molecular FormulaC30H28Br2IN3O3
Molecular Weight765.28 g/mol
Exact Mass762.95
IUPAC Name2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1OCc1ccc(Br)cc1Br
InChIInChI=1S/C30H28Br2IN3O3/c1-2-38-27-15-19(14-25(33)28(27)39-18-21-12-13-22(31)16-24(21)32)17-34-36-29(20-8-4-3-5-9-20)35-26-11-7-6-10-23(26)30(36)37/h6-7,10-17,20H,2-5,8-9,18H2,1H3
InChIKeyJSFRPVHFTTXQFX-UHFFFAOYSA-N
XLogP8.43
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.28
LogP ≤ 58.43
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-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126294056
2-cyclohexyl-3-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126313495
2-cyclohexyl-3-[[2-[(2,4-dibromophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126297728
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126316074
(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid
CID 126294444
6-bromo-3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126315943
2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126306064
6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318249
(2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid
CID 126321654
3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126307836
6-bromo-3-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318104
6-bromo-2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126323030

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one (CID 126303236) is 2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1OCc1ccc(Br)cc1Br.
What is the InChIKey of 2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one?
The InChIKey is JSFRPVHFTTXQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Br2IN3O3/c1-2-38-27-15-19(14-25(33)28(27)39-18-21-12-13-22(31)16-24(21)32)17-34-36-29(20-8-4-3-5-9-20)35-26-11-7-6-10-23(26)30(36)37/h6-7,10-17,20H,2-5,8-9,18H2,1H3.
What are the key properties of 2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one?
2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 765.28 g/mol, XLogP of 8.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126303236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).