(2-decyl-3-methoxy-5-pentylphenyl) 13-(3-chloro-4-methoxyphenyl)tridecanoate

C42H67ClO4 — CID 630556

IUPAC(2-decyl-3-methoxy-5-pentylphenyl) 13-(3-chloro-4-methoxyphenyl)tridecanoate
SMILESCCCCCCCCCCc1c(OC)cc(CCCCC)cc1OC(=O)CCCCCCCCCCCCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C42H67ClO4/c1-5-7-9-10-11-17-20-24-28-37-40(46-4)33-36(27-22-8-6-2)34-41(37)47-42(44)29-25-21-18-15-13-12-14-16-19-23-26-35-30-31-39(45-3)38(43)32-35/h30-34H,5-29H2,1-4H3
InChIKeyUYPQEMCIQCHGSY-UHFFFAOYSA-N
MW671.45 g/mol
LogP13.21
Rot. Bonds29

About (2-decyl-3-methoxy-5-pentylphenyl) 13-(3-chloro-4-methoxyphenyl)tridecanoate

(2-decyl-3-methoxy-5-pentylphenyl) 13-(3-chloro-4-methoxyphenyl)tridecanoate (PubChem CID 630556) has the molecular formula C42H67ClO4 and a molecular weight of 671.45 g/mol. Its IUPAC name is (2-decyl-3-methoxy-5-pentylphenyl) 13-(3-chloro-4-methoxyphenyl)tridecanoate.

Molecular Properties

Compound Name(2-decyl-3-methoxy-5-pentylphenyl) 13-(3-chloro-4-methoxyphenyl)tridecanoate
PubChem CID630556
Molecular FormulaC42H67ClO4
Molecular Weight671.45 g/mol
Exact Mass670.47
IUPAC Name(2-decyl-3-methoxy-5-pentylphenyl) 13-(3-chloro-4-methoxyphenyl)tridecanoate
SMILESCCCCCCCCCCc1c(OC)cc(CCCCC)cc1OC(=O)CCCCCCCCCCCCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C42H67ClO4/c1-5-7-9-10-11-17-20-24-28-37-40(46-4)33-36(27-22-8-6-2)34-41(37)47-42(44)29-25-21-18-15-13-12-14-16-19-23-26-35-30-31-39(45-3)38(43)32-35/h30-34H,5-29H2,1-4H3
InChIKeyUYPQEMCIQCHGSY-UHFFFAOYSA-N
XLogP13.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.45
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-decyl-3-methoxy-5-pentylphenyl) 13-(3-chloro-4-methoxyphenyl)tridecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-decyl-2-pentanoyloxyphenyl) pentanoate
CID 90024332
(2-decyl-3-methoxy-5-pentylphenyl) (2E,4E,6E,8E,10E,12E,14E)-15-(3-chloro-4-methoxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate
CID 101288355
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670
(2,4,5-trichlorophenyl) nonanoate
CID 14658233
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
(5-butyl-2-methoxyphenyl) 3-phenylpropanoate
CID 69351156
1-(3-chloro-4-methoxyphenyl)heptan-1-one
CID 114752126
pentyl 2-amino-3-(3-chloro-4-methoxyphenyl)propanoate
CID 5276844
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041

Frequently Asked Questions

What is the IUPAC name of (2-decyl-3-methoxy-5-pentylphenyl) 13-(3-chloro-4-methoxyphenyl)tridecanoate?
The IUPAC name of (2-decyl-3-methoxy-5-pentylphenyl) 13-(3-chloro-4-methoxyphenyl)tridecanoate (CID 630556) is (2-decyl-3-methoxy-5-pentylphenyl) 13-(3-chloro-4-methoxyphenyl)tridecanoate.
What is the SMILES notation for (2-decyl-3-methoxy-5-pentylphenyl) 13-(3-chloro-4-methoxyphenyl)tridecanoate?
The canonical SMILES for (2-decyl-3-methoxy-5-pentylphenyl) 13-(3-chloro-4-methoxyphenyl)tridecanoate is CCCCCCCCCCc1c(OC)cc(CCCCC)cc1OC(=O)CCCCCCCCCCCCc1ccc(OC)c(Cl)c1.
What is the InChIKey of (2-decyl-3-methoxy-5-pentylphenyl) 13-(3-chloro-4-methoxyphenyl)tridecanoate?
The InChIKey is UYPQEMCIQCHGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H67ClO4/c1-5-7-9-10-11-17-20-24-28-37-40(46-4)33-36(27-22-8-6-2)34-41(37)47-42(44)29-25-21-18-15-13-12-14-16-19-23-26-35-30-31-39(45-3)38(43)32-35/h30-34H,5-29H2,1-4H3.
What are the key properties of (2-decyl-3-methoxy-5-pentylphenyl) 13-(3-chloro-4-methoxyphenyl)tridecanoate?
(2-decyl-3-methoxy-5-pentylphenyl) 13-(3-chloro-4-methoxyphenyl)tridecanoate has a molecular weight of 671.45 g/mol, XLogP of 13.21, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-decyl-3-methoxy-5-pentylphenyl) 13-(3-chloro-4-methoxyphenyl)tridecanoate is sourced from PubChem (CID 630556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).