(2,3,7-triethoxy-4-hexanoyloxynaphthalen-1-yl) 3-bromobenzoate

C29H33BrO7 — CID 23038865

IUPAC(2,3,7-triethoxy-4-hexanoyloxynaphthalen-1-yl) 3-bromobenzoate
SMILESCCCCCC(=O)Oc1c(OCC)c(OCC)c(OC(=O)c2cccc(Br)c2)c2cc(OCC)ccc12
InChIInChI=1S/C29H33BrO7/c1-5-9-10-14-24(31)36-25-22-16-15-21(33-6-2)18-23(22)26(28(35-8-4)27(25)34-7-3)37-29(32)19-12-11-13-20(30)17-19/h11-13,15-18H,5-10,14H2,1-4H3
InChIKeyHXJZHXGMIAKWLU-UHFFFAOYSA-N
MW573.48 g/mol
LogP7.50
Rot. Bonds13

About (2,3,7-triethoxy-4-hexanoyloxynaphthalen-1-yl) 3-bromobenzoate

(2,3,7-triethoxy-4-hexanoyloxynaphthalen-1-yl) 3-bromobenzoate (PubChem CID 23038865) has the molecular formula C29H33BrO7 and a molecular weight of 573.48 g/mol. Its IUPAC name is (2,3,7-triethoxy-4-hexanoyloxynaphthalen-1-yl) 3-bromobenzoate.

Molecular Properties

Compound Name(2,3,7-triethoxy-4-hexanoyloxynaphthalen-1-yl) 3-bromobenzoate
PubChem CID23038865
Molecular FormulaC29H33BrO7
Molecular Weight573.48 g/mol
Exact Mass572.14
IUPAC Name(2,3,7-triethoxy-4-hexanoyloxynaphthalen-1-yl) 3-bromobenzoate
SMILESCCCCCC(=O)Oc1c(OCC)c(OCC)c(OC(=O)c2cccc(Br)c2)c2cc(OCC)ccc12
InChIInChI=1S/C29H33BrO7/c1-5-9-10-14-24(31)36-25-22-16-15-21(33-6-2)18-23(22)26(28(35-8-4)27(25)34-7-3)37-29(32)19-12-11-13-20(30)17-19/h11-13,15-18H,5-10,14H2,1-4H3
InChIKeyHXJZHXGMIAKWLU-UHFFFAOYSA-N
XLogP7.50
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.48
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-hexanoyloxyphenyl) 3-bromobenzoate
CID 91728311
(4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate
CID 23038882
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027
(7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate
CID 23038376
(3-bromophenyl)-(4-ethoxyphenyl)methanone
CID 24723180
[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 75609936
1-(3-bromophenyl)dodecan-1-one
CID 146009457
(3-methyl-10-octanoyloxyanthracen-9-yl) octanoate
CID 135239614
ethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate
CID 17343287
(4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate
CID 23038514
(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate
CID 135239615
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955

Frequently Asked Questions

What is the IUPAC name of (2,3,7-triethoxy-4-hexanoyloxynaphthalen-1-yl) 3-bromobenzoate?
The IUPAC name of (2,3,7-triethoxy-4-hexanoyloxynaphthalen-1-yl) 3-bromobenzoate (CID 23038865) is (2,3,7-triethoxy-4-hexanoyloxynaphthalen-1-yl) 3-bromobenzoate.
What is the SMILES notation for (2,3,7-triethoxy-4-hexanoyloxynaphthalen-1-yl) 3-bromobenzoate?
The canonical SMILES for (2,3,7-triethoxy-4-hexanoyloxynaphthalen-1-yl) 3-bromobenzoate is CCCCCC(=O)Oc1c(OCC)c(OCC)c(OC(=O)c2cccc(Br)c2)c2cc(OCC)ccc12.
What is the InChIKey of (2,3,7-triethoxy-4-hexanoyloxynaphthalen-1-yl) 3-bromobenzoate?
The InChIKey is HXJZHXGMIAKWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrO7/c1-5-9-10-14-24(31)36-25-22-16-15-21(33-6-2)18-23(22)26(28(35-8-4)27(25)34-7-3)37-29(32)19-12-11-13-20(30)17-19/h11-13,15-18H,5-10,14H2,1-4H3.
What are the key properties of (2,3,7-triethoxy-4-hexanoyloxynaphthalen-1-yl) 3-bromobenzoate?
(2,3,7-triethoxy-4-hexanoyloxynaphthalen-1-yl) 3-bromobenzoate has a molecular weight of 573.48 g/mol, XLogP of 7.50, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,7-triethoxy-4-hexanoyloxynaphthalen-1-yl) 3-bromobenzoate is sourced from PubChem (CID 23038865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).