methyl 3-(3-chloro-2-methylphenyl)-3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate

C29H32ClNO4 — CID 171648975

IUPACmethyl 3-(3-chloro-2-methylphenyl)-3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate
SMILESCOC(=O)CC(c1ccc2ccc(OCC(=O)NC3CCCCC3)cc2c1)c1cccc(Cl)c1C
InChIInChI=1S/C29H32ClNO4/c1-19-25(9-6-10-27(19)30)26(17-29(33)34-2)21-12-11-20-13-14-24(16-22(20)15-21)35-18-28(32)31-23-7-4-3-5-8-23/h6,9-16,23,26H,3-5,7-8,17-18H2,1-2H3,(H,31,32)
InChIKeyAJPVXEQNRWSXEX-UHFFFAOYSA-N
MW494.03 g/mol
LogP6.32
Rot. Bonds8

About methyl 3-(3-chloro-2-methylphenyl)-3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate

methyl 3-(3-chloro-2-methylphenyl)-3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate (PubChem CID 171648975) has the molecular formula C29H32ClNO4 and a molecular weight of 494.03 g/mol. Its IUPAC name is methyl 3-(3-chloro-2-methylphenyl)-3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-2-methylphenyl)-3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate
PubChem CID171648975
Molecular FormulaC29H32ClNO4
Molecular Weight494.03 g/mol
Exact Mass493.20
IUPAC Namemethyl 3-(3-chloro-2-methylphenyl)-3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate
SMILESCOC(=O)CC(c1ccc2ccc(OCC(=O)NC3CCCCC3)cc2c1)c1cccc(Cl)c1C
InChIInChI=1S/C29H32ClNO4/c1-19-25(9-6-10-27(19)30)26(17-29(33)34-2)21-12-11-20-13-14-24(16-22(20)15-21)35-18-28(32)31-23-7-4-3-5-8-23/h6,9-16,23,26H,3-5,7-8,17-18H2,1-2H3,(H,31,32)
InChIKeyAJPVXEQNRWSXEX-UHFFFAOYSA-N
XLogP6.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.03
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-yl)propanoate
CID 171649075
methyl 3-(1-benzofuran-5-yl)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate
CID 171649043
methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(cycloheptylamino)-2-oxoethoxy]quinolin-3-yl]propanoate
CID 171649202
(3S)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 176514195
methyl 3-(1,3-benzodioxol-5-yl)-3-[7-[2-oxo-2-[[4-(trifluoromethyl)cyclohexyl]amino]ethoxy]naphthalen-2-yl]propanoate
CID 171649231
3-(6-chloro-1,3-benzodioxol-5-yl)-3-[7-[2-[[(1R,3S)-3-methylcyclohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]propanoic acid
CID 171649147
3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanoic acid
CID 171649053
2-chloro-5-[2-(cyclohexylamino)-2-oxoethoxy]benzoic acid
CID 106500687
N-cyclopentyl-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 134007945
3-(1-benzofuran-5-yl)-3-[7-(2-oxoethoxy)naphthalen-2-yl]propanoic acid;3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid;ethane;N-methylcycloheptanamine
CID 171649101
2-[4-(1-aminoethyl)phenoxy]-N-cyclopentylacetamide
CID 43186036
methyl 3-[7-(2-anilino-2-oxoethoxy)naphthalen-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate
CID 171649015

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-2-methylphenyl)-3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate?
The IUPAC name of methyl 3-(3-chloro-2-methylphenyl)-3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate (CID 171648975) is methyl 3-(3-chloro-2-methylphenyl)-3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate.
What is the SMILES notation for methyl 3-(3-chloro-2-methylphenyl)-3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate?
The canonical SMILES for methyl 3-(3-chloro-2-methylphenyl)-3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate is COC(=O)CC(c1ccc2ccc(OCC(=O)NC3CCCCC3)cc2c1)c1cccc(Cl)c1C.
What is the InChIKey of methyl 3-(3-chloro-2-methylphenyl)-3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate?
The InChIKey is AJPVXEQNRWSXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClNO4/c1-19-25(9-6-10-27(19)30)26(17-29(33)34-2)21-12-11-20-13-14-24(16-22(20)15-21)35-18-28(32)31-23-7-4-3-5-8-23/h6,9-16,23,26H,3-5,7-8,17-18H2,1-2H3,(H,31,32).
What are the key properties of methyl 3-(3-chloro-2-methylphenyl)-3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate?
methyl 3-(3-chloro-2-methylphenyl)-3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate has a molecular weight of 494.03 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-2-methylphenyl)-3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate is sourced from PubChem (CID 171648975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).