2-[[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid

C27H33NO6 — CID 176716556

IUPAC2-[[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESCOc1cc(-c2ccc(NC(=O)C3CCC3C(=O)O)cc2COC2CCCC2)cc(OC)c1C
InChIInChI=1S/C27H33NO6/c1-16-24(32-2)13-17(14-25(16)33-3)21-9-8-19(12-18(21)15-34-20-6-4-5-7-20)28-26(29)22-10-11-23(22)27(30)31/h8-9,12-14,20,22-23H,4-7,10-11,15H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyNQHYSAYSNXNXEO-UHFFFAOYSA-N
MW467.56 g/mol
LogP5.19
Rot. Bonds9

About 2-[[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid

2-[[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 176716556) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is 2-[[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID176716556
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Name2-[[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESCOc1cc(-c2ccc(NC(=O)C3CCC3C(=O)O)cc2COC2CCCC2)cc(OC)c1C
InChIInChI=1S/C27H33NO6/c1-16-24(32-2)13-17(14-25(16)33-3)21-9-8-19(12-18(21)15-34-20-6-4-5-7-20)28-26(29)22-10-11-23(22)27(30)31/h8-9,12-14,20,22-23H,4-7,10-11,15H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyNQHYSAYSNXNXEO-UHFFFAOYSA-N
XLogP5.19
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.56
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

2-[[3-(cyclopentyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716567
2-[[3-(cyclopropyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716636
1-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-4-(methoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 170282044
2-[[4-(cyclopentyloxymethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976294
trans-(1S,2S)-2-[[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716618
trans-(1S,2R)-1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylcyclopropane-1-carboxylic acid
CID 170283225
4-[3-(cyclopentyloxymethyl)-4-[4-(difluoromethyl)-3,5-dimethoxyphenyl]anilino]oxane-4-carboxylic acid
CID 170282402
3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylpropanoic acid
CID 170281661
4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280569
2-[(3-fluoro-4-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43529188
4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280825
N-[4-(3-ethoxy-2-methylphenyl)-3-[(3-methylcyclopentyl)oxymethyl]phenyl]cyclohexanecarboxamide
CID 176716670

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid (CID 176716556) is 2-[[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid is COc1cc(-c2ccc(NC(=O)C3CCC3C(=O)O)cc2COC2CCCC2)cc(OC)c1C.
What is the InChIKey of 2-[[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is NQHYSAYSNXNXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO6/c1-16-24(32-2)13-17(14-25(16)33-3)21-9-8-19(12-18(21)15-34-20-6-4-5-7-20)28-26(29)22-10-11-23(22)27(30)31/h8-9,12-14,20,22-23H,4-7,10-11,15H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 2-[[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
2-[[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 467.56 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 176716556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).