ethyl (2S)-2-[6-[6-[3,4-bis(phenylmethoxy)phenyl]hexoxy]naphthalen-2-yl]propanoate

C41H44O5 — CID 15086674

IUPACethyl (2S)-2-[6-[6-[3,4-bis(phenylmethoxy)phenyl]hexoxy]naphthalen-2-yl]propanoate
SMILESCCOC(=O)[C@@H](C)c1ccc2cc(OCCCCCCc3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)ccc2c1
InChIInChI=1S/C41H44O5/c1-3-43-41(42)31(2)35-20-21-37-28-38(23-22-36(37)27-35)44-25-13-5-4-8-14-32-19-24-39(45-29-33-15-9-6-10-16-33)40(26-32)46-30-34-17-11-7-12-18-34/h6-7,9-12,15-24,26-28,31H,3-5,8,13-14,25,29-30H2,1-2H3/t31-/m0/s1
InChIKeyABRROKYIHOBNEV-HKBQPEDESA-N
MW616.80 g/mol
LogP9.85
Rot. Bonds17

About ethyl (2S)-2-[6-[6-[3,4-bis(phenylmethoxy)phenyl]hexoxy]naphthalen-2-yl]propanoate

ethyl (2S)-2-[6-[6-[3,4-bis(phenylmethoxy)phenyl]hexoxy]naphthalen-2-yl]propanoate (PubChem CID 15086674) has the molecular formula C41H44O5 and a molecular weight of 616.80 g/mol. Its IUPAC name is ethyl (2S)-2-[6-[6-[3,4-bis(phenylmethoxy)phenyl]hexoxy]naphthalen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[6-[6-[3,4-bis(phenylmethoxy)phenyl]hexoxy]naphthalen-2-yl]propanoate
PubChem CID15086674
Molecular FormulaC41H44O5
Molecular Weight616.80 g/mol
Exact Mass616.32
IUPAC Nameethyl (2S)-2-[6-[6-[3,4-bis(phenylmethoxy)phenyl]hexoxy]naphthalen-2-yl]propanoate
SMILESCCOC(=O)[C@@H](C)c1ccc2cc(OCCCCCCc3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)ccc2c1
InChIInChI=1S/C41H44O5/c1-3-43-41(42)31(2)35-20-21-37-28-38(23-22-36(37)27-35)44-25-13-5-4-8-14-32-19-24-39(45-29-33-15-9-6-10-16-33)40(26-32)46-30-34-17-11-7-12-18-34/h6-7,9-12,15-24,26-28,31H,3-5,8,13-14,25,29-30H2,1-2H3/t31-/m0/s1
InChIKeyABRROKYIHOBNEV-HKBQPEDESA-N
XLogP9.85
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.80
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
CID 102327758
pentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
CID 102327755
(2S)-2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]propanoic acid
CID 15086676
ethyl 5-[4-phenylmethoxy-3-(quinolin-2-ylmethoxy)phenyl]pentanoate
CID 20597952
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate
CID 171867271
2,4-bis(phenylmethoxy)-1-undecoxybenzene
CID 172808268
ethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid
CID 70351528
(3-phenylmethoxyphenyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102519033
3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 170887590
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
[(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate
CID 14847649
[(2R)-2-methylbutyl] 4-[(6-heptadecoxynaphthalen-1-yl)oxymethyl]benzoate
CID 57219941

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[6-[6-[3,4-bis(phenylmethoxy)phenyl]hexoxy]naphthalen-2-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[6-[6-[3,4-bis(phenylmethoxy)phenyl]hexoxy]naphthalen-2-yl]propanoate (CID 15086674) is ethyl (2S)-2-[6-[6-[3,4-bis(phenylmethoxy)phenyl]hexoxy]naphthalen-2-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[6-[6-[3,4-bis(phenylmethoxy)phenyl]hexoxy]naphthalen-2-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[6-[6-[3,4-bis(phenylmethoxy)phenyl]hexoxy]naphthalen-2-yl]propanoate is CCOC(=O)[C@@H](C)c1ccc2cc(OCCCCCCc3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)ccc2c1.
What is the InChIKey of ethyl (2S)-2-[6-[6-[3,4-bis(phenylmethoxy)phenyl]hexoxy]naphthalen-2-yl]propanoate?
The InChIKey is ABRROKYIHOBNEV-HKBQPEDESA-N. The full InChI is InChI=1S/C41H44O5/c1-3-43-41(42)31(2)35-20-21-37-28-38(23-22-36(37)27-35)44-25-13-5-4-8-14-32-19-24-39(45-29-33-15-9-6-10-16-33)40(26-32)46-30-34-17-11-7-12-18-34/h6-7,9-12,15-24,26-28,31H,3-5,8,13-14,25,29-30H2,1-2H3/t31-/m0/s1.
What are the key properties of ethyl (2S)-2-[6-[6-[3,4-bis(phenylmethoxy)phenyl]hexoxy]naphthalen-2-yl]propanoate?
ethyl (2S)-2-[6-[6-[3,4-bis(phenylmethoxy)phenyl]hexoxy]naphthalen-2-yl]propanoate has a molecular weight of 616.80 g/mol, XLogP of 9.85, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[6-[6-[3,4-bis(phenylmethoxy)phenyl]hexoxy]naphthalen-2-yl]propanoate is sourced from PubChem (CID 15086674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).