3-O-(4-chloro-3-methylphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate

C21H23ClO4 — CID 91736972

IUPAC3-O-(4-chloro-3-methylphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
SMILESCc1cc(OC(=O)c2cccc(C(=O)OCCCC(C)C)c2)ccc1Cl
InChIInChI=1S/C21H23ClO4/c1-14(2)6-5-11-25-20(23)16-7-4-8-17(13-16)21(24)26-18-9-10-19(22)15(3)12-18/h4,7-10,12-14H,5-6,11H2,1-3H3
InChIKeyNJACJGXKEZMQIY-UHFFFAOYSA-N
MW374.86 g/mol
LogP5.46
Rot. Bonds7

About 3-O-(4-chloro-3-methylphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate

3-O-(4-chloro-3-methylphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate (PubChem CID 91736972) has the molecular formula C21H23ClO4 and a molecular weight of 374.86 g/mol. Its IUPAC name is 3-O-(4-chloro-3-methylphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(4-chloro-3-methylphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
PubChem CID91736972
Molecular FormulaC21H23ClO4
Molecular Weight374.86 g/mol
Exact Mass374.13
IUPAC Name3-O-(4-chloro-3-methylphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
SMILESCc1cc(OC(=O)c2cccc(C(=O)OCCCC(C)C)c2)ccc1Cl
InChIInChI=1S/C21H23ClO4/c1-14(2)6-5-11-25-20(23)16-7-4-8-17(13-16)21(24)26-18-9-10-19(22)15(3)12-18/h4,7-10,12-14H,5-6,11H2,1-3H3
InChIKeyNJACJGXKEZMQIY-UHFFFAOYSA-N
XLogP5.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.86
LogP ≤ 55.46
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'}

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Related Compounds

3-O-(4-methoxyphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
CID 91737017
3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740425
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
CID 91737153
2-O-(3-chlorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate
CID 6423643
(4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)benzoate
CID 5158333
3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
CID 91737143
3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740431
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
bis[4-(8-methylnonyl)phenyl] benzene-1,3-dicarboxylate
CID 172795695
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391

Frequently Asked Questions

What is the IUPAC name of 3-O-(4-chloro-3-methylphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(4-chloro-3-methylphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate (CID 91736972) is 3-O-(4-chloro-3-methylphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(4-chloro-3-methylphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(4-chloro-3-methylphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate is Cc1cc(OC(=O)c2cccc(C(=O)OCCCC(C)C)c2)ccc1Cl.
What is the InChIKey of 3-O-(4-chloro-3-methylphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate?
The InChIKey is NJACJGXKEZMQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO4/c1-14(2)6-5-11-25-20(23)16-7-4-8-17(13-16)21(24)26-18-9-10-19(22)15(3)12-18/h4,7-10,12-14H,5-6,11H2,1-3H3.
What are the key properties of 3-O-(4-chloro-3-methylphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate?
3-O-(4-chloro-3-methylphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate has a molecular weight of 374.86 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(4-chloro-3-methylphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 91736972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).