4-[2-[[6-fluoro-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid

C26H21F2N3O5 — CID 135982294

IUPAC4-[2-[[6-fluoro-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid
SMILESCc1cc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)ccc1F
InChIInChI=1S/C26H21F2N3O5/c1-14-12-16(4-7-18(14)27)13-29-25(33)23-30-20-9-8-19(28)22(21(20)24(32)31-23)36-11-10-15-2-5-17(6-3-15)26(34)35/h2-9,12H,10-11,13H2,1H3,(H,29,33)(H,34,35)(H,30,31,32)
InChIKeyLPFPFDQDMXPEAH-UHFFFAOYSA-N
MW493.47 g/mol
LogP3.76
Rot. Bonds8

About 4-[2-[[6-fluoro-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid

4-[2-[[6-fluoro-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid (PubChem CID 135982294) has the molecular formula C26H21F2N3O5 and a molecular weight of 493.47 g/mol. Its IUPAC name is 4-[2-[[6-fluoro-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[6-fluoro-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid
PubChem CID135982294
Molecular FormulaC26H21F2N3O5
Molecular Weight493.47 g/mol
Exact Mass493.14
IUPAC Name4-[2-[[6-fluoro-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid
SMILESCc1cc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)ccc1F
InChIInChI=1S/C26H21F2N3O5/c1-14-12-16(4-7-18(14)27)13-29-25(33)23-30-20-9-8-19(28)22(21(20)24(32)31-23)36-11-10-15-2-5-17(6-3-15)26(34)35/h2-9,12H,10-11,13H2,1H3,(H,29,33)(H,34,35)(H,30,31,32)
InChIKeyLPFPFDQDMXPEAH-UHFFFAOYSA-N
XLogP3.76
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2-[[6-fluoro-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid with MolForge

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Related Compounds

4-[2-({6-Fluoro-2-[(3-Methoxybenzyl)carbamoyl]-4-Oxo-3,4-Dihydroquinazolin-5-Yl}oxy)ethyl]benzoic Acid
CID 135438561
5-[2-(4-aminophenyl)ethoxy]-6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135995993
6-fluoro-5-[2-(4-fluorophenyl)ethoxy]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135995994
6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide
CID 135995995
5-(2-cyclohexylethoxy)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135995997
N-[(3-methoxyphenyl)methyl]-4-oxo-5-(3-phenylpropoxy)-3H-quinazoline-2-carboxamide
CID 135996003
N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide
CID 135996004
N-[(3-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-3H-quinazoline-2-carboxamide
CID 135996005
N-[(3-methoxyphenyl)methyl]-4-oxo-5-phenoxy-3H-quinazoline-2-carboxamide
CID 135996006
4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
CID 135982360
N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylmethoxyethoxy)-3H-quinazoline-2-carboxamide
CID 135996002
5-methoxy-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135996009

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-fluoro-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[6-fluoro-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid (CID 135982294) is 4-[2-[[6-fluoro-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[6-fluoro-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[6-fluoro-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid is Cc1cc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)ccc1F.
What is the InChIKey of 4-[2-[[6-fluoro-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid?
The InChIKey is LPFPFDQDMXPEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O5/c1-14-12-16(4-7-18(14)27)13-29-25(33)23-30-20-9-8-19(28)22(21(20)24(32)31-23)36-11-10-15-2-5-17(6-3-15)26(34)35/h2-9,12H,10-11,13H2,1H3,(H,29,33)(H,34,35)(H,30,31,32).
What are the key properties of 4-[2-[[6-fluoro-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid?
4-[2-[[6-fluoro-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid has a molecular weight of 493.47 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-fluoro-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid is sourced from PubChem (CID 135982294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).