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

C26H22FN3O6 — CID 135438561

IUPAC4-[2-[[6-fluoro-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid
SMILESCOc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C26H22FN3O6/c1-35-18-4-2-3-16(13-18)14-28-25(32)23-29-20-10-9-19(27)22(21(20)24(31)30-23)36-12-11-15-5-7-17(8-6-15)26(33)34/h2-10,13H,11-12,14H2,1H3,(H,28,32)(H,33,34)(H,29,30,31)
InChIKeyYNHGVYGMFAREOF-UHFFFAOYSA-N
MW491.48 g/mol
LogP3.32
Rot. Bonds9

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

4-[2-[[6-fluoro-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid (PubChem CID 135438561) has the molecular formula C26H22FN3O6 and a molecular weight of 491.48 g/mol. Its IUPAC name is 4-[2-[[6-fluoro-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[6-fluoro-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid
PubChem CID135438561
Molecular FormulaC26H22FN3O6
Molecular Weight491.48 g/mol
Exact Mass491.15
IUPAC Name4-[2-[[6-fluoro-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid
SMILESCOc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C26H22FN3O6/c1-35-18-4-2-3-16(13-18)14-28-25(32)23-29-20-10-9-19(27)22(21(20)24(31)30-23)36-12-11-15-5-7-17(8-6-15)26(33)34/h2-10,13H,11-12,14H2,1H3,(H,28,32)(H,33,34)(H,29,30,31)
InChIKeyYNHGVYGMFAREOF-UHFFFAOYSA-N
XLogP3.32
TPSA130.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-fluoro-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[6-fluoro-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid (CID 135438561) is 4-[2-[[6-fluoro-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[6-fluoro-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[6-fluoro-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid is COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 4-[2-[[6-fluoro-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid?
The InChIKey is YNHGVYGMFAREOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O6/c1-35-18-4-2-3-16(13-18)14-28-25(32)23-29-20-10-9-19(27)22(21(20)24(31)30-23)36-12-11-15-5-7-17(8-6-15)26(33)34/h2-10,13H,11-12,14H2,1H3,(H,28,32)(H,33,34)(H,29,30,31).
What are the key properties of 4-[2-[[6-fluoro-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid?
4-[2-[[6-fluoro-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid has a molecular weight of 491.48 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-fluoro-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxy]ethyl]benzoic acid is sourced from PubChem (CID 135438561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).