4-[[8-chloro-2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid

C27H24ClN3O5 — CID 164609522

IUPAC4-[[8-chloro-2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
SMILESCCc1cccc(CNC(=O)c2nc3c(Cl)ccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C27H24ClN3O5/c1-2-16-4-3-5-18(12-16)13-29-26(33)24-30-23-21(28)11-10-20(22(23)25(32)31-24)15-36-14-17-6-8-19(9-7-17)27(34)35/h3-12H,2,13-15H2,1H3,(H,29,33)(H,34,35)(H,30,31,32)
InChIKeyIODXGQWHPODSKR-UHFFFAOYSA-N
MW505.96 g/mol
LogP4.48
Rot. Bonds9

About 4-[[8-chloro-2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid

4-[[8-chloro-2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid (PubChem CID 164609522) has the molecular formula C27H24ClN3O5 and a molecular weight of 505.96 g/mol. Its IUPAC name is 4-[[8-chloro-2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[8-chloro-2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
PubChem CID164609522
Molecular FormulaC27H24ClN3O5
Molecular Weight505.96 g/mol
Exact Mass505.14
IUPAC Name4-[[8-chloro-2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
SMILESCCc1cccc(CNC(=O)c2nc3c(Cl)ccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C27H24ClN3O5/c1-2-16-4-3-5-18(12-16)13-29-26(33)24-30-23-21(28)11-10-20(22(23)25(32)31-24)15-36-14-17-6-8-19(9-7-17)27(34)35/h3-12H,2,13-15H2,1H3,(H,29,33)(H,34,35)(H,30,31,32)
InChIKeyIODXGQWHPODSKR-UHFFFAOYSA-N
XLogP4.48
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.96
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-chloro-2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The IUPAC name of 4-[[8-chloro-2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid (CID 164609522) is 4-[[8-chloro-2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid.
What is the SMILES notation for 4-[[8-chloro-2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The canonical SMILES for 4-[[8-chloro-2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid is CCc1cccc(CNC(=O)c2nc3c(Cl)ccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 4-[[8-chloro-2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The InChIKey is IODXGQWHPODSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O5/c1-2-16-4-3-5-18(12-16)13-29-26(33)24-30-23-21(28)11-10-20(22(23)25(32)31-24)15-36-14-17-6-8-19(9-7-17)27(34)35/h3-12H,2,13-15H2,1H3,(H,29,33)(H,34,35)(H,30,31,32).
What are the key properties of 4-[[8-chloro-2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
4-[[8-chloro-2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid has a molecular weight of 505.96 g/mol, XLogP of 4.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-chloro-2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid is sourced from PubChem (CID 164609522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).