[4-[4-[2-(2-methylbutoxy)propanoyloxy]phenyl]phenyl] 3-chloro-4-decoxybenzoate

C37H47ClO6 — CID 101357368

IUPAC[4-[4-[2-(2-methylbutoxy)propanoyloxy]phenyl]phenyl] 3-chloro-4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)C(C)OCC(C)CC)cc3)cc2)cc1Cl
InChIInChI=1S/C37H47ClO6/c1-5-7-8-9-10-11-12-13-24-41-35-23-18-31(25-34(35)38)37(40)44-33-21-16-30(17-22-33)29-14-19-32(20-15-29)43-36(39)28(4)42-26-27(3)6-2/h14-23,25,27-28H,5-13,24,26H2,1-4H3
InChIKeyDGWCJYFCNJRTAF-UHFFFAOYSA-N
MW623.23 g/mol
LogP10.10
Rot. Bonds19

About [4-[4-[2-(2-methylbutoxy)propanoyloxy]phenyl]phenyl] 3-chloro-4-decoxybenzoate

[4-[4-[2-(2-methylbutoxy)propanoyloxy]phenyl]phenyl] 3-chloro-4-decoxybenzoate (PubChem CID 101357368) has the molecular formula C37H47ClO6 and a molecular weight of 623.23 g/mol. Its IUPAC name is [4-[4-[2-(2-methylbutoxy)propanoyloxy]phenyl]phenyl] 3-chloro-4-decoxybenzoate.

Molecular Properties

Compound Name[4-[4-[2-(2-methylbutoxy)propanoyloxy]phenyl]phenyl] 3-chloro-4-decoxybenzoate
PubChem CID101357368
Molecular FormulaC37H47ClO6
Molecular Weight623.23 g/mol
Exact Mass622.31
IUPAC Name[4-[4-[2-(2-methylbutoxy)propanoyloxy]phenyl]phenyl] 3-chloro-4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)C(C)OCC(C)CC)cc3)cc2)cc1Cl
InChIInChI=1S/C37H47ClO6/c1-5-7-8-9-10-11-12-13-24-41-35-23-18-31(25-34(35)38)37(40)44-33-21-16-30(17-22-33)29-14-19-32(20-15-29)43-36(39)28(4)42-26-27(3)6-2/h14-23,25,27-28H,5-13,24,26H2,1-4H3
InChIKeyDGWCJYFCNJRTAF-UHFFFAOYSA-N
XLogP10.10
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.23
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048
[4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 20805391
[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
[4-[(2S)-1-nonoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate
CID 101067922
[4-[4-(1-hexoxy-1-oxopropan-2-yl)oxycarbonylphenoxy]carbonylphenyl] 4-(3-chloro-4-heptoxyphenyl)benzoate
CID 101213626
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate
CID 101067920
4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid
CID 91941140
[(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate
CID 14533580
[4-[(2S)-1-oxo-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate
CID 101067918
[4-[(2S)-2-methylbutoxy]phenyl] 3-chloro-4-undec-10-enoxybenzoate
CID 102094324
[4-[4-(2-methylbutoxy)phenyl]phenyl] 3-chloro-4-[6-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]hexoxy]benzoate
CID 102399665

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(2-methylbutoxy)propanoyloxy]phenyl]phenyl] 3-chloro-4-decoxybenzoate?
The IUPAC name of [4-[4-[2-(2-methylbutoxy)propanoyloxy]phenyl]phenyl] 3-chloro-4-decoxybenzoate (CID 101357368) is [4-[4-[2-(2-methylbutoxy)propanoyloxy]phenyl]phenyl] 3-chloro-4-decoxybenzoate.
What is the SMILES notation for [4-[4-[2-(2-methylbutoxy)propanoyloxy]phenyl]phenyl] 3-chloro-4-decoxybenzoate?
The canonical SMILES for [4-[4-[2-(2-methylbutoxy)propanoyloxy]phenyl]phenyl] 3-chloro-4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)C(C)OCC(C)CC)cc3)cc2)cc1Cl.
What is the InChIKey of [4-[4-[2-(2-methylbutoxy)propanoyloxy]phenyl]phenyl] 3-chloro-4-decoxybenzoate?
The InChIKey is DGWCJYFCNJRTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47ClO6/c1-5-7-8-9-10-11-12-13-24-41-35-23-18-31(25-34(35)38)37(40)44-33-21-16-30(17-22-33)29-14-19-32(20-15-29)43-36(39)28(4)42-26-27(3)6-2/h14-23,25,27-28H,5-13,24,26H2,1-4H3.
What are the key properties of [4-[4-[2-(2-methylbutoxy)propanoyloxy]phenyl]phenyl] 3-chloro-4-decoxybenzoate?
[4-[4-[2-(2-methylbutoxy)propanoyloxy]phenyl]phenyl] 3-chloro-4-decoxybenzoate has a molecular weight of 623.23 g/mol, XLogP of 10.10, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(2-methylbutoxy)propanoyloxy]phenyl]phenyl] 3-chloro-4-decoxybenzoate is sourced from PubChem (CID 101357368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).