[4-[4-(2-methylbutoxy)phenyl]phenyl] 3-chloro-4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]benzoate

C35H45ClO7 — CID 102399665

IUPAC[4-[4-(2-methylbutoxy)phenyl]phenyl] 3-chloro-4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]benzoate
SMILESCCC(C)COc1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCCOCC(C)(CO)CO)c(Cl)c3)cc2)cc1
InChIInChI=1S/C35H45ClO7/c1-4-26(2)22-42-30-14-9-27(10-15-30)28-11-16-31(17-12-28)43-34(39)29-13-18-33(32(36)21-29)41-20-8-6-5-7-19-40-25-35(3,23-37)24-38/h9-18,21,26,37-38H,4-8,19-20,22-25H2,1-3H3
InChIKeyOMTQMMLVSKHXJJ-UHFFFAOYSA-N
MW613.19 g/mol
LogP7.60
Rot. Bonds19

About [4-[4-(2-methylbutoxy)phenyl]phenyl] 3-chloro-4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]benzoate

[4-[4-(2-methylbutoxy)phenyl]phenyl] 3-chloro-4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]benzoate (PubChem CID 102399665) has the molecular formula C35H45ClO7 and a molecular weight of 613.19 g/mol. Its IUPAC name is [4-[4-(2-methylbutoxy)phenyl]phenyl] 3-chloro-4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]benzoate.

Molecular Properties

Compound Name[4-[4-(2-methylbutoxy)phenyl]phenyl] 3-chloro-4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]benzoate
PubChem CID102399665
Molecular FormulaC35H45ClO7
Molecular Weight613.19 g/mol
Exact Mass612.29
IUPAC Name[4-[4-(2-methylbutoxy)phenyl]phenyl] 3-chloro-4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]benzoate
SMILESCCC(C)COc1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCCOCC(C)(CO)CO)c(Cl)c3)cc2)cc1
InChIInChI=1S/C35H45ClO7/c1-4-26(2)22-42-30-14-9-27(10-15-30)28-11-16-31(17-12-28)43-34(39)29-13-18-33(32(36)21-29)41-20-8-6-5-7-19-40-25-35(3,23-37)24-38/h9-18,21,26,37-38H,4-8,19-20,22-25H2,1-3H3
InChIKeyOMTQMMLVSKHXJJ-UHFFFAOYSA-N
XLogP7.60
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.19
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[4-(2-methylbutoxy)phenyl]phenyl] 3-chloro-4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]benzoate with MolForge

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Related Compounds

[4-[(2S)-2-methylbutoxy]phenyl] 3-chloro-4-undec-10-enoxybenzoate
CID 102094324
[4-[4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]phenyl]phenyl] 4-decoxybenzoate
CID 101250710
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048
[4-[4-[2-(2-methylbutoxy)propanoyloxy]phenyl]phenyl] 3-chloro-4-decoxybenzoate
CID 101357368
[4-(2-methylbutoxy)phenyl] 3-chloro-4-(4-undec-10-enoxybenzoyl)oxybenzoate
CID 67732326
4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid
CID 91941140
[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate
CID 101068006
[(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate
CID 14533682
[(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate
CID 14533580
[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267
[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-heptoxybenzoate
CID 21246853

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylbutoxy)phenyl]phenyl] 3-chloro-4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]benzoate?
The IUPAC name of [4-[4-(2-methylbutoxy)phenyl]phenyl] 3-chloro-4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]benzoate (CID 102399665) is [4-[4-(2-methylbutoxy)phenyl]phenyl] 3-chloro-4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]benzoate.
What is the SMILES notation for [4-[4-(2-methylbutoxy)phenyl]phenyl] 3-chloro-4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]benzoate?
The canonical SMILES for [4-[4-(2-methylbutoxy)phenyl]phenyl] 3-chloro-4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]benzoate is CCC(C)COc1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCCOCC(C)(CO)CO)c(Cl)c3)cc2)cc1.
What is the InChIKey of [4-[4-(2-methylbutoxy)phenyl]phenyl] 3-chloro-4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]benzoate?
The InChIKey is OMTQMMLVSKHXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClO7/c1-4-26(2)22-42-30-14-9-27(10-15-30)28-11-16-31(17-12-28)43-34(39)29-13-18-33(32(36)21-29)41-20-8-6-5-7-19-40-25-35(3,23-37)24-38/h9-18,21,26,37-38H,4-8,19-20,22-25H2,1-3H3.
What are the key properties of [4-[4-(2-methylbutoxy)phenyl]phenyl] 3-chloro-4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]benzoate?
[4-[4-(2-methylbutoxy)phenyl]phenyl] 3-chloro-4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]benzoate has a molecular weight of 613.19 g/mol, XLogP of 7.60, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylbutoxy)phenyl]phenyl] 3-chloro-4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]benzoate is sourced from PubChem (CID 102399665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).