methyl 3-[3-[6-(2-chloroethoxycarbonylamino)naphthalen-2-yl]-4-(cyclopentylmethoxy)phenyl]propanoate

C29H32ClNO5 — CID 22558618

IUPACmethyl 3-[3-[6-(2-chloroethoxycarbonylamino)naphthalen-2-yl]-4-(cyclopentylmethoxy)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCC2CCCC2)c(-c2ccc3cc(NC(=O)OCCCl)ccc3c2)c1
InChIInChI=1S/C29H32ClNO5/c1-34-28(32)13-7-20-6-12-27(36-19-21-4-2-3-5-21)26(16-20)24-9-8-23-18-25(11-10-22(23)17-24)31-29(33)35-15-14-30/h6,8-12,16-18,21H,2-5,7,13-15,19H2,1H3,(H,31,33)
InChIKeyGZTFOYTUDMWNCN-UHFFFAOYSA-N
MW510.03 g/mol
LogP6.97
Rot. Bonds10

About methyl 3-[3-[6-(2-chloroethoxycarbonylamino)naphthalen-2-yl]-4-(cyclopentylmethoxy)phenyl]propanoate

methyl 3-[3-[6-(2-chloroethoxycarbonylamino)naphthalen-2-yl]-4-(cyclopentylmethoxy)phenyl]propanoate (PubChem CID 22558618) has the molecular formula C29H32ClNO5 and a molecular weight of 510.03 g/mol. Its IUPAC name is methyl 3-[3-[6-(2-chloroethoxycarbonylamino)naphthalen-2-yl]-4-(cyclopentylmethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[6-(2-chloroethoxycarbonylamino)naphthalen-2-yl]-4-(cyclopentylmethoxy)phenyl]propanoate
PubChem CID22558618
Molecular FormulaC29H32ClNO5
Molecular Weight510.03 g/mol
Exact Mass509.20
IUPAC Namemethyl 3-[3-[6-(2-chloroethoxycarbonylamino)naphthalen-2-yl]-4-(cyclopentylmethoxy)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCC2CCCC2)c(-c2ccc3cc(NC(=O)OCCCl)ccc3c2)c1
InChIInChI=1S/C29H32ClNO5/c1-34-28(32)13-7-20-6-12-27(36-19-21-4-2-3-5-21)26(16-20)24-9-8-23-18-25(11-10-22(23)17-24)31-29(33)35-15-14-30/h6,8-12,16-18,21H,2-5,7,13-15,19H2,1H3,(H,31,33)
InChIKeyGZTFOYTUDMWNCN-UHFFFAOYSA-N
XLogP6.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.03
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]propanoate
CID 22559030
6-[5-(2-carboxyethyl)-2-(cyclohexylmethoxy)phenyl]naphthalene-2-carboxylic acid
CID 22558817
3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoic acid
CID 68826339
3-[4-(cyclopentylmethoxy)-3-(1H-indazol-5-yl)phenyl]propanoic acid
CID 22558968
methyl 3-[3-amino-4-(cyclohexylmethoxy)-5-phenylphenyl]propanoate
CID 22616595
3-[4-(cyclohexylmethoxy)-3-(6-hydroxynaphthalen-2-yl)phenyl]-2-methylpropanoic acid
CID 68825492
methyl 3-[4-[(2-fluorophenyl)methoxy]-3-naphthalen-2-ylphenyl]propanoate
CID 10287758
methyl 3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-(1H-indol-5-yl)phenyl]propanoate
CID 22558753
ethyl 3-[3-bromo-4-(cyclopentylmethoxy)phenyl]propanoate
CID 22559143
ethyl 3-[4-(cyclopentylmethoxy)-3-(2-imino-3-methyl-1,3-benzothiazol-6-yl)phenyl]propanoate
CID 22558731
methyl 3-[4-(2-chloroethoxy)phenyl]propanoate
CID 67053705
methyl 3-[4-[2-(N-methylsulfonylanilino)ethoxy]-3-naphthalen-2-ylphenyl]propanoate
CID 68741250

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[6-(2-chloroethoxycarbonylamino)naphthalen-2-yl]-4-(cyclopentylmethoxy)phenyl]propanoate?
The IUPAC name of methyl 3-[3-[6-(2-chloroethoxycarbonylamino)naphthalen-2-yl]-4-(cyclopentylmethoxy)phenyl]propanoate (CID 22558618) is methyl 3-[3-[6-(2-chloroethoxycarbonylamino)naphthalen-2-yl]-4-(cyclopentylmethoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[6-(2-chloroethoxycarbonylamino)naphthalen-2-yl]-4-(cyclopentylmethoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[6-(2-chloroethoxycarbonylamino)naphthalen-2-yl]-4-(cyclopentylmethoxy)phenyl]propanoate is COC(=O)CCc1ccc(OCC2CCCC2)c(-c2ccc3cc(NC(=O)OCCCl)ccc3c2)c1.
What is the InChIKey of methyl 3-[3-[6-(2-chloroethoxycarbonylamino)naphthalen-2-yl]-4-(cyclopentylmethoxy)phenyl]propanoate?
The InChIKey is GZTFOYTUDMWNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClNO5/c1-34-28(32)13-7-20-6-12-27(36-19-21-4-2-3-5-21)26(16-20)24-9-8-23-18-25(11-10-22(23)17-24)31-29(33)35-15-14-30/h6,8-12,16-18,21H,2-5,7,13-15,19H2,1H3,(H,31,33).
What are the key properties of methyl 3-[3-[6-(2-chloroethoxycarbonylamino)naphthalen-2-yl]-4-(cyclopentylmethoxy)phenyl]propanoate?
methyl 3-[3-[6-(2-chloroethoxycarbonylamino)naphthalen-2-yl]-4-(cyclopentylmethoxy)phenyl]propanoate has a molecular weight of 510.03 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[6-(2-chloroethoxycarbonylamino)naphthalen-2-yl]-4-(cyclopentylmethoxy)phenyl]propanoate is sourced from PubChem (CID 22558618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).