2,2-Dimethyl-3-[4-[4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid

C28H25NO4 — CID 56950374

IUPAC2,2-dimethyl-3-[4-[4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid
SMILESCC(C)(COC1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)C3=CC4=CC=CC=C4C=C3)C(=O)O
InChIInChI=1S/C28H25NO4/c1-28(2,27(31)32)18-33-25-15-11-21(12-16-25)20-9-13-24(14-10-20)29-26(30)23-8-7-19-5-3-4-6-22(19)17-23/h3-17H,18H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyBVHOAVNCHQDDFP-UHFFFAOYSA-N
MW439.50 g/mol
LogP6.00
Rot. Bonds7

About 2,2-Dimethyl-3-[4-[4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid

2,2-Dimethyl-3-[4-[4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid (PubChem CID 56950374) has the molecular formula C28H25NO4 and a molecular weight of 439.50 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2,2-Dimethyl-3-[4-[4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid
PubChem CID56950374
Molecular FormulaC28H25NO4
Molecular Weight439.50 g/mol
Exact Mass439.18
IUPAC Name2,2-dimethyl-3-[4-[4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid
SMILESCC(C)(COC1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)C3=CC4=CC=CC=C4C=C3)C(=O)O
InChIInChI=1S/C28H25NO4/c1-28(2,27(31)32)18-33-25-15-11-21(12-16-25)20-9-13-24(14-10-20)29-26(30)23-8-7-19-5-3-4-6-22(19)17-23/h3-17H,18H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyBVHOAVNCHQDDFP-UHFFFAOYSA-N
XLogP6.00
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity661

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Hydroxy-4'-methoxy-2-naphthanilide
CID 66721
4'-Ethoxy-3-hydroxy-2-naphthanilide
CID 78443
3-Hydroxy-2-naphtho-o-phenetidide
CID 66716
2-Naphthalenecarboxamide, N-(2-ethoxyphenyl)-
CID 78442
2-[3-[4-(4-Methoxyphenyl)phenyl]propanoylamino]benzoic acid
CID 11617732
3-methoxy-N-(4-methylphenyl)-2-naphthamide
CID 790572
2-Naphthalenecarboxamide, 3-hydroxy-N-(4-methoxy-2-methylphenyl)-
CID 77272
2-Naphthalenecarboxamide, N,N'-(3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diyl)bis[3-hydroxy-
CID 7068
(3-Phenoxybenzoylamino)benzoic acid deriv., 24h
CID 11316956
3-methoxy-N-(2-methylphenyl)naphthalene-2-carboxamide
CID 750181
3-methoxy-N-(4-methoxyphenyl)-2-naphthamide
CID 790574
N-(4-ethoxyphenyl)-3-methoxynaphthalene-2-carboxamide
CID 790575

Frequently Asked Questions

What is the IUPAC name of 2,2-Dimethyl-3-[4-[4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid?
The IUPAC name of 2,2-Dimethyl-3-[4-[4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid (CID 56950374) is 2,2-dimethyl-3-[4-[4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid.
What is the SMILES notation for 2,2-Dimethyl-3-[4-[4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid?
The canonical SMILES for 2,2-Dimethyl-3-[4-[4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid is CC(C)(COC1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)C3=CC4=CC=CC=C4C=C3)C(=O)O.
What is the InChIKey of 2,2-Dimethyl-3-[4-[4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid?
The InChIKey is BVHOAVNCHQDDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO4/c1-28(2,27(31)32)18-33-25-15-11-21(12-16-25)20-9-13-24(14-10-20)29-26(30)23-8-7-19-5-3-4-6-22(19)17-23/h3-17H,18H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2,2-Dimethyl-3-[4-[4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid?
2,2-Dimethyl-3-[4-[4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid has a molecular weight of 439.50 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-Dimethyl-3-[4-[4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid is sourced from PubChem (CID 56950374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).