hexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate

C40H50O4 — CID 102327758

IUPAChexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
SMILESCCCCCCCCOc1ccc(-c2ccc(COc3ccc4cc([C@H](C)C(=O)OCCCCCC)ccc4c3)cc2)cc1
InChIInChI=1S/C40H50O4/c1-4-6-8-10-11-13-26-42-38-23-20-34(21-24-38)33-16-14-32(15-17-33)30-44-39-25-22-36-28-35(18-19-37(36)29-39)31(3)40(41)43-27-12-9-7-5-2/h14-25,28-29,31H,4-13,26-27,30H2,1-3H3/t31-/m0/s1
InChIKeyOFDVHVNOFCAPMX-HKBQPEDESA-N
MW594.84 g/mol
LogP11.05
Rot. Bonds19

About hexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate

hexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate (PubChem CID 102327758) has the molecular formula C40H50O4 and a molecular weight of 594.84 g/mol. Its IUPAC name is hexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate.

Molecular Properties

Compound Namehexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
PubChem CID102327758
Molecular FormulaC40H50O4
Molecular Weight594.84 g/mol
Exact Mass594.37
IUPAC Namehexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
SMILESCCCCCCCCOc1ccc(-c2ccc(COc3ccc4cc([C@H](C)C(=O)OCCCCCC)ccc4c3)cc2)cc1
InChIInChI=1S/C40H50O4/c1-4-6-8-10-11-13-26-42-38-23-20-34(21-24-38)33-16-14-32(15-17-33)30-44-39-25-22-36-28-35(18-19-37(36)29-39)31(3)40(41)43-27-12-9-7-5-2/h14-25,28-29,31H,4-13,26-27,30H2,1-3H3/t31-/m0/s1
InChIKeyOFDVHVNOFCAPMX-HKBQPEDESA-N
XLogP11.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.84
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
CID 102327755
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
[6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177438413
[6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177486550
[6-[(2S)-1-butoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-dodecoxybenzoate
CID 177477482
octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
CID 177386829
heptyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 59089567
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
ethyl (2S)-2-[6-[6-[3,4-bis(phenylmethoxy)phenyl]hexoxy]naphthalen-2-yl]propanoate
CID 15086674
[(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate
CID 14847649
(3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one
CID 54303273
2-(4-decoxyphenyl)-6-phenylmethoxynaphthalene
CID 139782099

Frequently Asked Questions

What is the IUPAC name of hexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate?
The IUPAC name of hexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate (CID 102327758) is hexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate.
What is the SMILES notation for hexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate?
The canonical SMILES for hexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate is CCCCCCCCOc1ccc(-c2ccc(COc3ccc4cc([C@H](C)C(=O)OCCCCCC)ccc4c3)cc2)cc1.
What is the InChIKey of hexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate?
The InChIKey is OFDVHVNOFCAPMX-HKBQPEDESA-N. The full InChI is InChI=1S/C40H50O4/c1-4-6-8-10-11-13-26-42-38-23-20-34(21-24-38)33-16-14-32(15-17-33)30-44-39-25-22-36-28-35(18-19-37(36)29-39)31(3)40(41)43-27-12-9-7-5-2/h14-25,28-29,31H,4-13,26-27,30H2,1-3H3/t31-/m0/s1.
What are the key properties of hexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate?
hexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate has a molecular weight of 594.84 g/mol, XLogP of 11.05, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate is sourced from PubChem (CID 102327758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).