methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate

C29H30N2O4 — CID 15291262

IUPACmethyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate
SMILESCCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(OC(C(=O)OC)c2ccccc2)cc1
InChIInChI=1S/C29H30N2O4/c1-4-5-11-26-30-25-17-12-20(2)18-24(25)28(32)31(26)19-21-13-15-23(16-14-21)35-27(29(33)34-3)22-9-7-6-8-10-22/h6-10,12-18,27H,4-5,11,19H2,1-3H3
InChIKeyQYOLDHJWLNFUEX-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.39
Rot. Bonds9

About methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate

methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate (PubChem CID 15291262) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate
PubChem CID15291262
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Namemethyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate
SMILESCCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(OC(C(=O)OC)c2ccccc2)cc1
InChIInChI=1S/C29H30N2O4/c1-4-5-11-26-30-25-17-12-20(2)18-24(25)28(32)31(26)19-21-13-15-23(16-14-21)35-27(29(33)34-3)22-9-7-6-8-10-22/h6-10,12-18,27H,4-5,11,19H2,1-3H3
InChIKeyQYOLDHJWLNFUEX-UHFFFAOYSA-N
XLogP5.39
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate with MolForge

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Related Compounds

methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
CID 54146993
2-[4-[[6-[benzyl(butoxycarbonyl)amino]-2-butyl-4-oxoquinazolin-3-yl]methyl]phenoxy]-2-phenylacetic acid
CID 19781922
ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
CID 22407466
methyl 2-[4-[[2-butyl-3-[(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetate
CID 22407549
2-[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 19781930
2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one
CID 67756659
2-[5-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]indole-1-carbonyl]-3,6-dichlorobenzoic acid
CID 19804256
2-[4-[[3-butyl-1-(2-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetic acid
CID 19781778
methyl 2-[4-[(3-butyl-5-phenyl-1,2,4-triazol-4-yl)methyl]-2-propylphenoxy]-2-phenylacetate
CID 19802764
2-[4-[(2-butyl-4-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]-2-chlorophenoxy]-2-phenylacetic acid
CID 19781796
ethyl 4-[[3-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]amino]-4-oxobutanoate
CID 3201838
N-tert-butyl-3-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]thiophene-2-sulfonamide
CID 139612983

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate?
The IUPAC name of methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate (CID 15291262) is methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate is CCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(OC(C(=O)OC)c2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate?
The InChIKey is QYOLDHJWLNFUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-4-5-11-26-30-25-17-12-20(2)18-24(25)28(32)31(26)19-21-13-15-23(16-14-21)35-27(29(33)34-3)22-9-7-6-8-10-22/h6-10,12-18,27H,4-5,11,19H2,1-3H3.
What are the key properties of methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate?
methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate has a molecular weight of 470.57 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate is sourced from PubChem (CID 15291262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).