methyl 2-[4-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]cyclohexyl]acetate

C30H33NO4 — CID 147221966

IUPACmethyl 2-[4-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(C(=O)CCCNC(=O)c3ccc4ccccc4c3)cc2)CC1
InChIInChI=1S/C30H33NO4/c1-35-29(33)19-21-8-10-23(11-9-21)24-12-15-25(16-13-24)28(32)7-4-18-31-30(34)27-17-14-22-5-2-3-6-26(22)20-27/h2-3,5-6,12-17,20-21,23H,4,7-11,18-19H2,1H3,(H,31,34)
InChIKeyCHGFIMSMSQQKDN-UHFFFAOYSA-N
MW471.60 g/mol
LogP6.07
Rot. Bonds9

About methyl 2-[4-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]cyclohexyl]acetate

methyl 2-[4-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]cyclohexyl]acetate (PubChem CID 147221966) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is methyl 2-[4-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]cyclohexyl]acetate
PubChem CID147221966
Molecular FormulaC30H33NO4
Molecular Weight471.60 g/mol
Exact Mass471.24
IUPAC Namemethyl 2-[4-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(C(=O)CCCNC(=O)c3ccc4ccccc4c3)cc2)CC1
InChIInChI=1S/C30H33NO4/c1-35-29(33)19-21-8-10-23(11-9-21)24-12-15-25(16-13-24)28(32)7-4-18-31-30(34)27-17-14-22-5-2-3-6-26(22)20-27/h2-3,5-6,12-17,20-21,23H,4,7-11,18-19H2,1H3,(H,31,34)
InChIKeyCHGFIMSMSQQKDN-UHFFFAOYSA-N
XLogP6.07
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.07
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

methyl 5-(naphthalene-2-carbonylamino)pentanoate
CID 42598707
N-[4-(4-aminophenyl)-4-oxobutyl]naphthalene-2-carboxamide
CID 161474898
2-[1-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]piperidin-4-yl]acetic acid
CID 160631280
N-[4-(naphthalene-2-carbonylamino)butyl]naphthalene-2-carboxamide
CID 101181857
N-pentylnaphthalene-2-carboxamide
CID 91722098
4-[2,6-difluoro-4-[4-(naphthalene-2-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 162216330
methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
CID 58909683
N-octadecylnaphthalene-2-carboxamide
CID 20549010
N-heptylnaphthalene-2-carboxamide
CID 91722099
N-(3-aminopropyl)naphthalene-2-carboxamide
CID 24691516
N-(3-propan-2-yloxypropyl)naphthalene-2-carboxamide
CID 110485660
N-propylnaphthalene-2-carboxamide
CID 6624536

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]cyclohexyl]acetate (CID 147221966) is methyl 2-[4-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(C(=O)CCCNC(=O)c3ccc4ccccc4c3)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]cyclohexyl]acetate?
The InChIKey is CHGFIMSMSQQKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO4/c1-35-29(33)19-21-8-10-23(11-9-21)24-12-15-25(16-13-24)28(32)7-4-18-31-30(34)27-17-14-22-5-2-3-6-26(22)20-27/h2-3,5-6,12-17,20-21,23H,4,7-11,18-19H2,1H3,(H,31,34).
What are the key properties of methyl 2-[4-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]cyclohexyl]acetate?
methyl 2-[4-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]cyclohexyl]acetate has a molecular weight of 471.60 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[4-(naphthalene-2-carbonylamino)butanoyl]phenyl]cyclohexyl]acetate is sourced from PubChem (CID 147221966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).