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'}

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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).