4-[[6-[3-(4-fluorophenyl)prop-1-ynyl]-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]benzoic acid

C25H20FNO3 — CID 10408742

IUPAC4-[[6-[3-(4-fluorophenyl)prop-1-ynyl]-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2COc3ccc(C#CCc4ccc(F)cc4)cc3C2)cc1
InChIInChI=1S/C25H20FNO3/c26-23-11-6-18(7-12-23)2-1-3-19-8-13-24-22(14-19)16-27(17-30-24)15-20-4-9-21(10-5-20)25(28)29/h4-14H,2,15-17H2,(H,28,29)
InChIKeyJUJAHFLYAFBFOR-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.47
Rot. Bonds4

About 4-[[6-[3-(4-fluorophenyl)prop-1-ynyl]-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]benzoic acid

4-[[6-[3-(4-fluorophenyl)prop-1-ynyl]-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]benzoic acid (PubChem CID 10408742) has the molecular formula C25H20FNO3 and a molecular weight of 401.44 g/mol. Its IUPAC name is 4-[[6-[3-(4-fluorophenyl)prop-1-ynyl]-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[3-(4-fluorophenyl)prop-1-ynyl]-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]benzoic acid
PubChem CID10408742
Molecular FormulaC25H20FNO3
Molecular Weight401.44 g/mol
Exact Mass401.14
IUPAC Name4-[[6-[3-(4-fluorophenyl)prop-1-ynyl]-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2COc3ccc(C#CCc4ccc(F)cc4)cc3C2)cc1
InChIInChI=1S/C25H20FNO3/c26-23-11-6-18(7-12-23)2-1-3-19-8-13-24-22(14-19)16-27(17-30-24)15-20-4-9-21(10-5-20)25(28)29/h4-14H,2,15-17H2,(H,28,29)
InChIKeyJUJAHFLYAFBFOR-UHFFFAOYSA-N
XLogP4.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]-1H-triazet-2-yl]methyl]benzoic acid
CID 142859990
4-benzyl-N-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843841
1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one;dihydrochloride
CID 18620913
1-[4-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propan-1-one;dihydrochloride
CID 139815086
4-[[4-methyl-1-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid
CID 10454067
(3-benzyl-2,4-dihydro-1,3-benzoxazin-6-yl) 2-methylprop-2-enoate
CID 67101667
3-[(4-fluorophenyl)methyl]-2,4-dihydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 2037655
3-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine
CID 134122732
(4-fluorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 24724346
4-[[5-[3-[3-(4-fluorophenoxy)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzoic acid
CID 68979337
(4-fluorophenyl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24724574
4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoic acid
CID 86643765

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-(4-fluorophenyl)prop-1-ynyl]-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-[3-(4-fluorophenyl)prop-1-ynyl]-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]benzoic acid (CID 10408742) is 4-[[6-[3-(4-fluorophenyl)prop-1-ynyl]-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-[3-(4-fluorophenyl)prop-1-ynyl]-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-[3-(4-fluorophenyl)prop-1-ynyl]-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2COc3ccc(C#CCc4ccc(F)cc4)cc3C2)cc1.
What is the InChIKey of 4-[[6-[3-(4-fluorophenyl)prop-1-ynyl]-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]benzoic acid?
The InChIKey is JUJAHFLYAFBFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO3/c26-23-11-6-18(7-12-23)2-1-3-19-8-13-24-22(14-19)16-27(17-30-24)15-20-4-9-21(10-5-20)25(28)29/h4-14H,2,15-17H2,(H,28,29).
What are the key properties of 4-[[6-[3-(4-fluorophenyl)prop-1-ynyl]-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]benzoic acid?
4-[[6-[3-(4-fluorophenyl)prop-1-ynyl]-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]benzoic acid has a molecular weight of 401.44 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[3-(4-fluorophenyl)prop-1-ynyl]-2,4-dihydro-1,3-benzoxazin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 10408742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).