2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-(morpholin-4-ylmethyl)naphthalen-2-yl]acetic acid

C28H32ClNO4 — CID 174680692

IUPAC2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-(morpholin-4-ylmethyl)naphthalen-2-yl]acetic acid
SMILESCCCCOC(C(=O)O)c1c(C)c(CN2CCOCC2)c2ccccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C28H32ClNO4/c1-3-4-15-34-27(28(31)32)25-19(2)24(18-30-13-16-33-17-14-30)22-7-5-6-8-23(22)26(25)20-9-11-21(29)12-10-20/h5-12,27H,3-4,13-18H2,1-2H3,(H,31,32)
InChIKeyCDSXUFQAFXYNSJ-UHFFFAOYSA-N
MW482.02 g/mol
LogP6.24
Rot. Bonds9

About 2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-(morpholin-4-ylmethyl)naphthalen-2-yl]acetic acid

2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-(morpholin-4-ylmethyl)naphthalen-2-yl]acetic acid (PubChem CID 174680692) has the molecular formula C28H32ClNO4 and a molecular weight of 482.02 g/mol. Its IUPAC name is 2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-(morpholin-4-ylmethyl)naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-(morpholin-4-ylmethyl)naphthalen-2-yl]acetic acid
PubChem CID174680692
Molecular FormulaC28H32ClNO4
Molecular Weight482.02 g/mol
Exact Mass481.20
IUPAC Name2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-(morpholin-4-ylmethyl)naphthalen-2-yl]acetic acid
SMILESCCCCOC(C(=O)O)c1c(C)c(CN2CCOCC2)c2ccccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C28H32ClNO4/c1-3-4-15-34-27(28(31)32)25-19(2)24(18-30-13-16-33-17-14-30)22-7-5-6-8-23(22)26(25)20-9-11-21(29)12-10-20/h5-12,27H,3-4,13-18H2,1-2H3,(H,31,32)
InChIKeyCDSXUFQAFXYNSJ-UHFFFAOYSA-N
XLogP6.24
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.02
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-chlorophenyl)-3-methyl-4-(morpholin-4-ylmethyl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[1-(4-chlorophenyl)-4-formyl-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 158718663
2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-pyrimidin-5-ylnaphthalen-2-yl]acetic acid
CID 174693003
(2S)-2-[5-(4-chlorophenyl)-9-(5-methoxypyrimidin-2-yl)-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-pentoxyacetic acid
CID 134407657
2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]ethanol
CID 66631502
(2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-10-(3-morpholin-4-ylpropyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134606631
2-[1-(4-chlorophenyl)-3-methyl-4-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126324
2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-(3-pyrrol-1-ylpropoxy)acetic acid
CID 24800599
(2S)-2-(4-chlorophenoxy)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 27887220
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(morpholine-4-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134324246
6-chloro-2-methyl-3-(morpholin-4-ylmethyl)-1H-quinolin-4-one
CID 730781
1-[1-(4-chlorophenyl)-4-[(dimethylamino)methyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[1-(4-chlorophenyl)-4-[3-(dimethylamino)prop-1-ynyl]-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 159779425
2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310507

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-(morpholin-4-ylmethyl)naphthalen-2-yl]acetic acid?
The IUPAC name of 2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-(morpholin-4-ylmethyl)naphthalen-2-yl]acetic acid (CID 174680692) is 2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-(morpholin-4-ylmethyl)naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-(morpholin-4-ylmethyl)naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-(morpholin-4-ylmethyl)naphthalen-2-yl]acetic acid is CCCCOC(C(=O)O)c1c(C)c(CN2CCOCC2)c2ccccc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-(morpholin-4-ylmethyl)naphthalen-2-yl]acetic acid?
The InChIKey is CDSXUFQAFXYNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClNO4/c1-3-4-15-34-27(28(31)32)25-19(2)24(18-30-13-16-33-17-14-30)22-7-5-6-8-23(22)26(25)20-9-11-21(29)12-10-20/h5-12,27H,3-4,13-18H2,1-2H3,(H,31,32).
What are the key properties of 2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-(morpholin-4-ylmethyl)naphthalen-2-yl]acetic acid?
2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-(morpholin-4-ylmethyl)naphthalen-2-yl]acetic acid has a molecular weight of 482.02 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-(morpholin-4-ylmethyl)naphthalen-2-yl]acetic acid is sourced from PubChem (CID 174680692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).