2-[6-[3-fluoro-4-(phenylcarbamoylamino)phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid

C26H23FN2O4 — CID 71061701

IUPAC2-[6-[3-fluoro-4-(phenylcarbamoylamino)phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccccc4)c(F)c3)ccc2C1=O
InChIInChI=1S/C26H23FN2O4/c1-26(15-23(30)31)12-11-18-13-16(7-9-20(18)24(26)32)17-8-10-22(21(27)14-17)29-25(33)28-19-5-3-2-4-6-19/h2-10,13-14H,11-12,15H2,1H3,(H,30,31)(H2,28,29,33)
InChIKeyLFRBUFHOGNANDQ-UHFFFAOYSA-N
MW446.48 g/mol
LogP5.75
Rot. Bonds5

About 2-[6-[3-fluoro-4-(phenylcarbamoylamino)phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid

2-[6-[3-fluoro-4-(phenylcarbamoylamino)phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid (PubChem CID 71061701) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-[6-[3-fluoro-4-(phenylcarbamoylamino)phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[3-fluoro-4-(phenylcarbamoylamino)phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
PubChem CID71061701
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name2-[6-[3-fluoro-4-(phenylcarbamoylamino)phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccccc4)c(F)c3)ccc2C1=O
InChIInChI=1S/C26H23FN2O4/c1-26(15-23(30)31)12-11-18-13-16(7-9-20(18)24(26)32)17-8-10-22(21(27)14-17)29-25(33)28-19-5-3-2-4-6-19/h2-10,13-14H,11-12,15H2,1H3,(H,30,31)(H2,28,29,33)
InChIKeyLFRBUFHOGNANDQ-UHFFFAOYSA-N
XLogP5.75
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-[4-[(4-chlorophenyl)carbamoylamino]-3-fluorophenyl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061458
2-[2-methyl-6-[5-[(3-methylphenyl)carbamoylamino]pyrimidin-2-yl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080448
2-[2-methoxy-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061772
2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080439
ethyl 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate
CID 71063101
2-[6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
CID 118477303
2-[(2R)-6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
CID 118467770
2-[2-ethyl-6-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061696
1-[4-(6-fluoro-5-oxo-6-prop-2-enyl-7,8-dihydronaphthalen-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 118477291
2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080522
1-(4-bromo-2-fluorophenyl)-3-phenylurea
CID 897521
ethyl 2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetate
CID 118477288

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-fluoro-4-(phenylcarbamoylamino)phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-[3-fluoro-4-(phenylcarbamoylamino)phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid (CID 71061701) is 2-[6-[3-fluoro-4-(phenylcarbamoylamino)phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[3-fluoro-4-(phenylcarbamoylamino)phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-[3-fluoro-4-(phenylcarbamoylamino)phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid is CC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccccc4)c(F)c3)ccc2C1=O.
What is the InChIKey of 2-[6-[3-fluoro-4-(phenylcarbamoylamino)phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
The InChIKey is LFRBUFHOGNANDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-26(15-23(30)31)12-11-18-13-16(7-9-20(18)24(26)32)17-8-10-22(21(27)14-17)29-25(33)28-19-5-3-2-4-6-19/h2-10,13-14H,11-12,15H2,1H3,(H,30,31)(H2,28,29,33).
What are the key properties of 2-[6-[3-fluoro-4-(phenylcarbamoylamino)phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
2-[6-[3-fluoro-4-(phenylcarbamoylamino)phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid has a molecular weight of 446.48 g/mol, XLogP of 5.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-fluoro-4-(phenylcarbamoylamino)phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71061701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).