ethane;4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid

C27H27N3O5 — CID 142804202

IUPACethane;4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid
SMILESCC.COc1cccc(CNC(=O)c2ccc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c3c2)c1
InChIInChI=1S/C25H21N3O5.C2H6/c1-33-20-4-2-3-17(11-20)13-26-23(29)19-9-10-22-21(12-19)24(30)28(15-27-22)14-16-5-7-18(8-6-16)25(31)32;1-2/h2-12,15H,13-14H2,1H3,(H,26,29)(H,31,32);1-2H3
InChIKeyKWFHWNOUZZJFGI-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.11
Rot. Bonds7

About ethane;4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid

ethane;4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid (PubChem CID 142804202) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is ethane;4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Nameethane;4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid
PubChem CID142804202
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Nameethane;4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid
SMILESCC.COc1cccc(CNC(=O)c2ccc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c3c2)c1
InChIInChI=1S/C25H21N3O5.C2H6/c1-33-20-4-2-3-17(11-20)13-26-23(29)19-9-10-22-21(12-19)24(30)28(15-27-22)14-16-5-7-18(8-6-16)25(31)32;1-2/h2-12,15H,13-14H2,1H3,(H,26,29)(H,31,32);1-2H3
InChIKeyKWFHWNOUZZJFGI-UHFFFAOYSA-N
XLogP4.11
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethane;4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
4-[[6-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxoquinazolin-3-yl]methyl]benzoic acid
CID 10003513
4-[[6-[2-(4-methoxyphenyl)acetyl]oxy-4-oxoquinazolin-3-yl]methyl]benzoic acid
CID 11988626
N-hydroxy-4-oxo-3-[(3-phenylmethoxyphenyl)methyl]quinazoline-6-carboxamide
CID 118901622
4-[(6-methoxybenzimidazol-1-yl)methyl]benzoic acid
CID 100986935
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 10272573
3-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-4-oxoquinazoline-7-carboxamide
CID 39334024
4-[(3-methoxyphenyl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 115730110
3-methoxy-N-[(1-methylbenzimidazol-5-yl)methyl]benzamide
CID 110785783
3-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-4-oxopyrido[3,4-d]pyrimidine-6-carboxamide
CID 10127006
N-[(3-methoxyphenyl)methyl]-4-[(1-oxo-7,8,9,10-tetrahydropyrazino[1,2-b]indazol-2-yl)methyl]benzamide
CID 91890320
N-(furan-2-ylmethyl)-3-[(6-methyl-4-oxoquinazolin-3-yl)methyl]benzamide
CID 47061690

Frequently Asked Questions

What is the IUPAC name of ethane;4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid?
The IUPAC name of ethane;4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid (CID 142804202) is ethane;4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid.
What is the SMILES notation for ethane;4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid?
The canonical SMILES for ethane;4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid is CC.COc1cccc(CNC(=O)c2ccc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c3c2)c1.
What is the InChIKey of ethane;4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid?
The InChIKey is KWFHWNOUZZJFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5.C2H6/c1-33-20-4-2-3-17(11-20)13-26-23(29)19-9-10-22-21(12-19)24(30)28(15-27-22)14-16-5-7-18(8-6-16)25(31)32;1-2/h2-12,15H,13-14H2,1H3,(H,26,29)(H,31,32);1-2H3.
What are the key properties of ethane;4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid?
ethane;4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid has a molecular weight of 473.53 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 142804202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).