hexadecyl 4-chloro-3-(furan-2-yl)benzoate

C27H39ClO3 — CID 168528689

IUPAChexadecyl 4-chloro-3-(furan-2-yl)benzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(-c2ccco2)c1
InChIInChI=1S/C27H39ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-31-27(29)23-18-19-25(28)24(22-23)26-17-16-21-30-26/h16-19,21-22H,2-15,20H2,1H3
InChIKeyFMUIBFQFRDQSGQ-UHFFFAOYSA-N
MW447.06 g/mol
LogP9.24
Rot. Bonds17

About hexadecyl 4-chloro-3-(furan-2-yl)benzoate

hexadecyl 4-chloro-3-(furan-2-yl)benzoate (PubChem CID 168528689) has the molecular formula C27H39ClO3 and a molecular weight of 447.06 g/mol. Its IUPAC name is hexadecyl 4-chloro-3-(furan-2-yl)benzoate.

Molecular Properties

Compound Namehexadecyl 4-chloro-3-(furan-2-yl)benzoate
PubChem CID168528689
Molecular FormulaC27H39ClO3
Molecular Weight447.06 g/mol
Exact Mass446.26
IUPAC Namehexadecyl 4-chloro-3-(furan-2-yl)benzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(-c2ccco2)c1
InChIInChI=1S/C27H39ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-31-27(29)23-18-19-25(28)24(22-23)26-17-16-21-30-26/h16-19,21-22H,2-15,20H2,1H3
InChIKeyFMUIBFQFRDQSGQ-UHFFFAOYSA-N
XLogP9.24
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.06
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptyl 3,4-dichlorobenzoate
CID 122397829
N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate
CID 70451741
octyl 4-(2-chlorophenyl)benzoate
CID 13072337
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
octyl 3-chlorobenzoate
CID 527808
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
undecyl 9,10-dioxoanthracene-2-carboxylate
CID 86120799
octyl 9,10-dioxoanthracene-2-carboxylate
CID 4522297
hexyl 9,10-dioxoanthracene-2-carboxylate
CID 19860034
(3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate
CID 22908181
hexadecyl 2,5-dichlorobenzoate
CID 100931505

Frequently Asked Questions

What is the IUPAC name of hexadecyl 4-chloro-3-(furan-2-yl)benzoate?
The IUPAC name of hexadecyl 4-chloro-3-(furan-2-yl)benzoate (CID 168528689) is hexadecyl 4-chloro-3-(furan-2-yl)benzoate.
What is the SMILES notation for hexadecyl 4-chloro-3-(furan-2-yl)benzoate?
The canonical SMILES for hexadecyl 4-chloro-3-(furan-2-yl)benzoate is CCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(-c2ccco2)c1.
What is the InChIKey of hexadecyl 4-chloro-3-(furan-2-yl)benzoate?
The InChIKey is FMUIBFQFRDQSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-31-27(29)23-18-19-25(28)24(22-23)26-17-16-21-30-26/h16-19,21-22H,2-15,20H2,1H3.
What are the key properties of hexadecyl 4-chloro-3-(furan-2-yl)benzoate?
hexadecyl 4-chloro-3-(furan-2-yl)benzoate has a molecular weight of 447.06 g/mol, XLogP of 9.24, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-chloro-3-(furan-2-yl)benzoate is sourced from PubChem (CID 168528689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).