methyl 1-(3,5-diethoxyphenyl)-4-oxo-7-phenylmethoxyquinoline-3-carboxylate

C28H27NO6 — CID 139963868

IUPACmethyl 1-(3,5-diethoxyphenyl)-4-oxo-7-phenylmethoxyquinoline-3-carboxylate
SMILESCCOc1cc(OCC)cc(-n2cc(C(=O)OC)c(=O)c3ccc(OCc4ccccc4)cc32)c1
InChIInChI=1S/C28H27NO6/c1-4-33-22-13-20(14-23(15-22)34-5-2)29-17-25(28(31)32-3)27(30)24-12-11-21(16-26(24)29)35-18-19-9-7-6-8-10-19/h6-17H,4-5,18H2,1-3H3
InChIKeyHYNCGCOSNRMSAK-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.15
Rot. Bonds9

About methyl 1-(3,5-diethoxyphenyl)-4-oxo-7-phenylmethoxyquinoline-3-carboxylate

methyl 1-(3,5-diethoxyphenyl)-4-oxo-7-phenylmethoxyquinoline-3-carboxylate (PubChem CID 139963868) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is methyl 1-(3,5-diethoxyphenyl)-4-oxo-7-phenylmethoxyquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,5-diethoxyphenyl)-4-oxo-7-phenylmethoxyquinoline-3-carboxylate
PubChem CID139963868
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Namemethyl 1-(3,5-diethoxyphenyl)-4-oxo-7-phenylmethoxyquinoline-3-carboxylate
SMILESCCOc1cc(OCC)cc(-n2cc(C(=O)OC)c(=O)c3ccc(OCc4ccccc4)cc32)c1
InChIInChI=1S/C28H27NO6/c1-4-33-22-13-20(14-23(15-22)34-5-2)29-17-25(28(31)32-3)27(30)24-12-11-21(16-26(24)29)35-18-19-9-7-6-8-10-19/h6-17H,4-5,18H2,1-3H3
InChIKeyHYNCGCOSNRMSAK-UHFFFAOYSA-N
XLogP5.15
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-4-oxo-7-phenylmethoxy-N-propan-2-ylquinoline-3-carboxamide
CID 139964029
1-[3-(methoxymethoxy)phenyl]-4-oxo-7-phenylmethoxyquinoline-3-carboxylic acid
CID 139963681
N-(3,5-difluorophenyl)-1-(3-ethoxy-5-propan-2-yloxyphenyl)-N-ethyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide
CID 139963685
N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-methyl-4-oxo-7-phenylmethoxyquinoline-3-carboxamide
CID 139963965
7-[[4-(2-bromoethyl)phenyl]methoxy]-1-(3,5-dimethoxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 139964231
1-[3-[[2-(chloromethyl)phenyl]methoxy]-5-methoxyphenyl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151632750
tert-butyl 3-[3-[(3,5-difluorophenyl)-ethylcarbamoyl]-4-oxo-7-phenylmethoxyquinolin-1-yl]-5-methoxybenzoate
CID 139963996
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
methyl 6-phenylmethoxy-1H-indole-3-carboxylate
CID 57455165
ethyl 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-(methoxymethoxy)benzoate
CID 58437286
3-methoxy-1-methyl-4,7-bis(phenylmethoxy)quinolin-2-one
CID 139718000
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,5-diethoxyphenyl)-4-oxo-7-phenylmethoxyquinoline-3-carboxylate?
The IUPAC name of methyl 1-(3,5-diethoxyphenyl)-4-oxo-7-phenylmethoxyquinoline-3-carboxylate (CID 139963868) is methyl 1-(3,5-diethoxyphenyl)-4-oxo-7-phenylmethoxyquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-(3,5-diethoxyphenyl)-4-oxo-7-phenylmethoxyquinoline-3-carboxylate?
The canonical SMILES for methyl 1-(3,5-diethoxyphenyl)-4-oxo-7-phenylmethoxyquinoline-3-carboxylate is CCOc1cc(OCC)cc(-n2cc(C(=O)OC)c(=O)c3ccc(OCc4ccccc4)cc32)c1.
What is the InChIKey of methyl 1-(3,5-diethoxyphenyl)-4-oxo-7-phenylmethoxyquinoline-3-carboxylate?
The InChIKey is HYNCGCOSNRMSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6/c1-4-33-22-13-20(14-23(15-22)34-5-2)29-17-25(28(31)32-3)27(30)24-12-11-21(16-26(24)29)35-18-19-9-7-6-8-10-19/h6-17H,4-5,18H2,1-3H3.
What are the key properties of methyl 1-(3,5-diethoxyphenyl)-4-oxo-7-phenylmethoxyquinoline-3-carboxylate?
methyl 1-(3,5-diethoxyphenyl)-4-oxo-7-phenylmethoxyquinoline-3-carboxylate has a molecular weight of 473.53 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,5-diethoxyphenyl)-4-oxo-7-phenylmethoxyquinoline-3-carboxylate is sourced from PubChem (CID 139963868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).