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

C26H24N2O5 — CID 71061772

IUPAC2-[2-methoxy-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCOC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)ccc2C1=O
InChIInChI=1S/C26H24N2O5/c1-33-26(16-23(29)30)14-13-19-15-18(9-12-22(19)24(26)31)17-7-10-21(11-8-17)28-25(32)27-20-5-3-2-4-6-20/h2-12,15H,13-14,16H2,1H3,(H,29,30)(H2,27,28,32)
InChIKeyGCFDSXAGASLFHR-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.99
Rot. Bonds6

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

2-[2-methoxy-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid (PubChem CID 71061772) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[2-methoxy-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methoxy-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
PubChem CID71061772
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name2-[2-methoxy-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCOC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)ccc2C1=O
InChIInChI=1S/C26H24N2O5/c1-33-26(16-23(29)30)14-13-19-15-18(9-12-22(19)24(26)31)17-7-10-21(11-8-17)28-25(32)27-20-5-3-2-4-6-20/h2-12,15H,13-14,16H2,1H3,(H,29,30)(H2,27,28,32)
InChIKeyGCFDSXAGASLFHR-UHFFFAOYSA-N
XLogP4.99
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-methoxy-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate
CID 71080456
2-[2-ethyl-6-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061696
2-[6-[3-fluoro-4-(phenylcarbamoylamino)phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061701
ethyl 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate
CID 71063101
2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080439
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
ethyl 2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetate
CID 118477288
1-[4-(6-fluoro-5-oxo-6-prop-2-enyl-7,8-dihydronaphthalen-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 118477291
ethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate
CID 71063109
2-[2-methyl-6-[5-[(3-methylphenyl)carbamoylamino]pyrimidin-2-yl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080448
carbanide;ethane;2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid;iron;2-methyloxolane
CID 159845062

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[2-methoxy-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid (CID 71061772) is 2-[2-methoxy-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[2-methoxy-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[2-methoxy-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid is COC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)ccc2C1=O.
What is the InChIKey of 2-[2-methoxy-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid?
The InChIKey is GCFDSXAGASLFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-33-26(16-23(29)30)14-13-19-15-18(9-12-22(19)24(26)31)17-7-10-21(11-8-17)28-25(32)27-20-5-3-2-4-6-20/h2-12,15H,13-14,16H2,1H3,(H,29,30)(H2,27,28,32).
What are the key properties of 2-[2-methoxy-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid?
2-[2-methoxy-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid has a molecular weight of 444.49 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71061772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).