[(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate

C29H36O4 — CID 14847649

IUPAC[(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate
SMILESCCCCCCOc1ccc2cc(OCc3ccc(C(=O)OC[C@H](C)CC)cc3)ccc2c1
InChIInChI=1S/C29H36O4/c1-4-6-7-8-17-31-27-15-13-26-19-28(16-14-25(26)18-27)32-21-23-9-11-24(12-10-23)29(30)33-20-22(3)5-2/h9-16,18-19,22H,4-8,17,20-21H2,1-3H3/t22-/m1/s1
InChIKeyKOIUVNFODKWCTB-JOCHJYFZSA-N
MW448.60 g/mol
LogP7.58
Rot. Bonds13

About [(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate

[(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate (PubChem CID 14847649) has the molecular formula C29H36O4 and a molecular weight of 448.60 g/mol. Its IUPAC name is [(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate.

Molecular Properties

Compound Name[(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate
PubChem CID14847649
Molecular FormulaC29H36O4
Molecular Weight448.60 g/mol
Exact Mass448.26
IUPAC Name[(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate
SMILESCCCCCCOc1ccc2cc(OCc3ccc(C(=O)OC[C@H](C)CC)cc3)ccc2c1
InChIInChI=1S/C29H36O4/c1-4-6-7-8-17-31-27-15-13-26-19-28(16-14-25(26)18-27)32-21-23-9-11-24(12-10-23)29(30)33-20-22(3)5-2/h9-16,18-19,22H,4-8,17,20-21H2,1-3H3/t22-/m1/s1
InChIKeyKOIUVNFODKWCTB-JOCHJYFZSA-N
XLogP7.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 57.58
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

[(2R)-2-methylbutyl] 4-[2-(6-decoxynaphthalen-2-yl)ethyl]benzoate
CID 14573552
[(2R)-2-methylbutyl] 4-[(6-heptadecoxynaphthalen-1-yl)oxymethyl]benzoate
CID 57219941
(3R)-1-[4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]phenyl]-3-methylpentan-1-one
CID 54303273
[(2R)-octan-2-yl] 4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]benzoate
CID 14847695
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102437385
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate
CID 14533580
[(2S)-2-methylbutyl] 4-[(4-decoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136748050
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
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate?
The IUPAC name of [(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate (CID 14847649) is [(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate.
What is the SMILES notation for [(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate?
The canonical SMILES for [(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate is CCCCCCOc1ccc2cc(OCc3ccc(C(=O)OC[C@H](C)CC)cc3)ccc2c1.
What is the InChIKey of [(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate?
The InChIKey is KOIUVNFODKWCTB-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H36O4/c1-4-6-7-8-17-31-27-15-13-26-19-28(16-14-25(26)18-27)32-21-23-9-11-24(12-10-23)29(30)33-20-22(3)5-2/h9-16,18-19,22H,4-8,17,20-21H2,1-3H3/t22-/m1/s1.
What are the key properties of [(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate?
[(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate has a molecular weight of 448.60 g/mol, XLogP of 7.58, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate is sourced from PubChem (CID 14847649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).