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

C29H27NO4 — CID 57393687

IUPAC2,2-dimethyl-3-[4-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid
SMILESCc1cc(NC(=O)c2ccc3ccccc3c2)ccc1-c1ccc(OCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C29H27NO4/c1-19-16-24(30-27(31)23-9-8-20-6-4-5-7-22(20)17-23)12-15-26(19)21-10-13-25(14-11-21)34-18-29(2,3)28(32)33/h4-17H,18H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyRSTLKPBULLNJHH-UHFFFAOYSA-N
MW453.54 g/mol
LogP6.56
Rot. Bonds7

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

2,2-dimethyl-3-[4-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid (PubChem CID 57393687) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid
PubChem CID57393687
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name2,2-dimethyl-3-[4-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid
SMILESCc1cc(NC(=O)c2ccc3ccccc3c2)ccc1-c1ccc(OCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C29H27NO4/c1-19-16-24(30-27(31)23-9-8-20-6-4-5-7-22(20)17-23)12-15-26(19)21-10-13-25(14-11-21)34-18-29(2,3)28(32)33/h4-17H,18H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyRSTLKPBULLNJHH-UHFFFAOYSA-N
XLogP6.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4'-Ethoxy-3-hydroxy-2-naphthanilide
CID 78443
3-Hydroxy-2-naphtho-o-phenetidide
CID 66716
2-Naphthalenecarboxamide, N-(2-ethoxyphenyl)-
CID 78442
Pigment Red 170
CID 17740
3-methoxy-N-(4-methylphenyl)-2-naphthamide
CID 790572
Fabp1-IN-1
CID 171391789
(3-Phenoxybenzoylamino)benzoic acid deriv., 24h
CID 11316956
3-methoxy-N-(2-methylphenyl)naphthalene-2-carboxamide
CID 750181
N-(4-ethoxyphenyl)-3-methoxynaphthalene-2-carboxamide
CID 790575
3-ethoxy-N-2-naphthylbenzamide
CID 875949
N-(2-oxo-2H-chromen-6-yl)naphthalene-2-carboxamide
CID 965737
3-methoxy-N-(2-oxochromen-6-yl)naphthalene-2-carboxamide
CID 965782

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid (CID 57393687) is 2,2-dimethyl-3-[4-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid is Cc1cc(NC(=O)c2ccc3ccccc3c2)ccc1-c1ccc(OCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2,2-dimethyl-3-[4-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid?
The InChIKey is RSTLKPBULLNJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c1-19-16-24(30-27(31)23-9-8-20-6-4-5-7-22(20)17-23)12-15-26(19)21-10-13-25(14-11-21)34-18-29(2,3)28(32)33/h4-17H,18H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 2,2-dimethyl-3-[4-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid?
2,2-dimethyl-3-[4-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid has a molecular weight of 453.54 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid is sourced from PubChem (CID 57393687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).