1-[2-chloro-4-[6-methoxy-7-[3-(oxetan-3-yloxy)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one

C31H30ClFN2O6 — CID 157264862

IUPAC1-[2-chloro-4-[6-methoxy-7-[3-(oxetan-3-yloxy)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one
SMILESCOc1cc2c(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(Cl)c3)ncnc2cc1OCCCOC1COC1
InChIInChI=1S/C31H30ClFN2O6/c1-19-4-7-27(33)21(10-19)12-22(36)11-20-5-6-23(13-26(20)32)41-31-25-14-29(37-2)30(15-28(25)34-18-35-31)40-9-3-8-39-24-16-38-17-24/h4-7,10,13-15,18,24H,3,8-9,11-12,16-17H2,1-2H3
InChIKeyQEIGNYBMPYFLGX-UHFFFAOYSA-N
MW581.04 g/mol
LogP6.07
Rot. Bonds13

About 1-[2-chloro-4-[6-methoxy-7-[3-(oxetan-3-yloxy)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one

1-[2-chloro-4-[6-methoxy-7-[3-(oxetan-3-yloxy)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one (PubChem CID 157264862) has the molecular formula C31H30ClFN2O6 and a molecular weight of 581.04 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-methoxy-7-[3-(oxetan-3-yloxy)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[6-methoxy-7-[3-(oxetan-3-yloxy)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one
PubChem CID157264862
Molecular FormulaC31H30ClFN2O6
Molecular Weight581.04 g/mol
Exact Mass580.18
IUPAC Name1-[2-chloro-4-[6-methoxy-7-[3-(oxetan-3-yloxy)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one
SMILESCOc1cc2c(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(Cl)c3)ncnc2cc1OCCCOC1COC1
InChIInChI=1S/C31H30ClFN2O6/c1-19-4-7-27(33)21(10-19)12-22(36)11-20-5-6-23(13-26(20)32)41-31-25-14-29(37-2)30(15-28(25)34-18-35-31)40-9-3-8-39-24-16-38-17-24/h4-7,10,13-15,18,24H,3,8-9,11-12,16-17H2,1-2H3
InChIKeyQEIGNYBMPYFLGX-UHFFFAOYSA-N
XLogP6.07
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.04
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-chloro-4-[6-methoxy-7-[3-(oxetan-3-yloxy)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one with MolForge

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Related Compounds

Krn-633
CID 9549295
N-(3-methoxyphenyl)-2-[4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl]acetamide
CID 57396557
4-(3-Chloro-phenoxy)-6,7-dimethoxy-quinazoline
CID 9948853
6-[(6,7-Dimethoxy-4-quinazolinyl)oxy]-1-naphthalenecarboxamide
CID 24823094
N-(4-chlorophenyl)-6-(6,7-dimethoxyquinazolin-4-yl)oxynaphthalene-1-carboxamide
CID 24824186
US9730937, Example 176
CID 56665517
1-(4-Chlorophenyl)-3-(3-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)urea
CID 56675821
N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(3-methoxyphenyl)acetamide
CID 57401805
1-(3-Chlorophenyl)-3-(4-((6,7-dimethoxyquinazolin-4-yl)oxy)phenyl)pyridin-2(1H)-one (35a)
CID 118987439
1-(3-Chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
CID 54586238
1-(3-Chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methylphenyl]urea
CID 56954621
6,7-Dimethoxy-4-[4-[(3-methoxyphenyl)methoxy]phenoxy]quinazoline
CID 57401806

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[6-methoxy-7-[3-(oxetan-3-yloxy)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one?
The IUPAC name of 1-[2-chloro-4-[6-methoxy-7-[3-(oxetan-3-yloxy)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one (CID 157264862) is 1-[2-chloro-4-[6-methoxy-7-[3-(oxetan-3-yloxy)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one.
What is the SMILES notation for 1-[2-chloro-4-[6-methoxy-7-[3-(oxetan-3-yloxy)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one?
The canonical SMILES for 1-[2-chloro-4-[6-methoxy-7-[3-(oxetan-3-yloxy)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one is COc1cc2c(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(Cl)c3)ncnc2cc1OCCCOC1COC1.
What is the InChIKey of 1-[2-chloro-4-[6-methoxy-7-[3-(oxetan-3-yloxy)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one?
The InChIKey is QEIGNYBMPYFLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN2O6/c1-19-4-7-27(33)21(10-19)12-22(36)11-20-5-6-23(13-26(20)32)41-31-25-14-29(37-2)30(15-28(25)34-18-35-31)40-9-3-8-39-24-16-38-17-24/h4-7,10,13-15,18,24H,3,8-9,11-12,16-17H2,1-2H3.
What are the key properties of 1-[2-chloro-4-[6-methoxy-7-[3-(oxetan-3-yloxy)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one?
1-[2-chloro-4-[6-methoxy-7-[3-(oxetan-3-yloxy)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one has a molecular weight of 581.04 g/mol, XLogP of 6.07, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[6-methoxy-7-[3-(oxetan-3-yloxy)propoxy]quinazolin-4-yl]oxyphenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one is sourced from PubChem (CID 157264862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).