[4-(2-chloro-3-methylpentoxy)carbonylphenyl] 4-(12-bromododecoxy)benzoate

C32H44BrClO5 — CID 14419468

IUPAC[4-(2-chloro-3-methylpentoxy)carbonylphenyl] 4-(12-bromododecoxy)benzoate
SMILESCCC(C)C(Cl)COC(=O)c1ccc(OC(=O)c2ccc(OCCCCCCCCCCCCBr)cc2)cc1
InChIInChI=1S/C32H44BrClO5/c1-3-25(2)30(34)24-38-31(35)26-16-20-29(21-17-26)39-32(36)27-14-18-28(19-15-27)37-23-13-11-9-7-5-4-6-8-10-12-22-33/h14-21,25,30H,3-13,22-24H2,1-2H3
InChIKeyNCOLZSMBBMMFQC-UHFFFAOYSA-N
MW624.06 g/mol
LogP9.39
Rot. Bonds20

About [4-(2-chloro-3-methylpentoxy)carbonylphenyl] 4-(12-bromododecoxy)benzoate

[4-(2-chloro-3-methylpentoxy)carbonylphenyl] 4-(12-bromododecoxy)benzoate (PubChem CID 14419468) has the molecular formula C32H44BrClO5 and a molecular weight of 624.06 g/mol. Its IUPAC name is [4-(2-chloro-3-methylpentoxy)carbonylphenyl] 4-(12-bromododecoxy)benzoate.

Molecular Properties

Compound Name[4-(2-chloro-3-methylpentoxy)carbonylphenyl] 4-(12-bromododecoxy)benzoate
PubChem CID14419468
Molecular FormulaC32H44BrClO5
Molecular Weight624.06 g/mol
Exact Mass622.21
IUPAC Name[4-(2-chloro-3-methylpentoxy)carbonylphenyl] 4-(12-bromododecoxy)benzoate
SMILESCCC(C)C(Cl)COC(=O)c1ccc(OC(=O)c2ccc(OCCCCCCCCCCCCBr)cc2)cc1
InChIInChI=1S/C32H44BrClO5/c1-3-25(2)30(34)24-38-31(35)26-16-20-29(21-17-26)39-32(36)27-14-18-28(19-15-27)37-23-13-11-9-7-5-4-6-8-10-12-22-33/h14-21,25,30H,3-13,22-24H2,1-2H3
InChIKeyNCOLZSMBBMMFQC-UHFFFAOYSA-N
XLogP9.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.06
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
(2-chloro-3-methylpentyl) 4-(4-tridecanoyloxyphenyl)benzoate
CID 14007861
(2-chloro-3-methylpentyl) 4-(4-propanoyloxyphenyl)benzoate
CID 54314408
[4-(fluoromethoxycarbonyl)phenyl] 4-(9-methylundecoxy)benzoate
CID 162086400
[4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate
CID 14250991
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
7-bromoheptyl 4-decoxybenzoate
CID 176548793
[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate
CID 70404404
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-3-methylpentoxy)carbonylphenyl] 4-(12-bromododecoxy)benzoate?
The IUPAC name of [4-(2-chloro-3-methylpentoxy)carbonylphenyl] 4-(12-bromododecoxy)benzoate (CID 14419468) is [4-(2-chloro-3-methylpentoxy)carbonylphenyl] 4-(12-bromododecoxy)benzoate.
What is the SMILES notation for [4-(2-chloro-3-methylpentoxy)carbonylphenyl] 4-(12-bromododecoxy)benzoate?
The canonical SMILES for [4-(2-chloro-3-methylpentoxy)carbonylphenyl] 4-(12-bromododecoxy)benzoate is CCC(C)C(Cl)COC(=O)c1ccc(OC(=O)c2ccc(OCCCCCCCCCCCCBr)cc2)cc1.
What is the InChIKey of [4-(2-chloro-3-methylpentoxy)carbonylphenyl] 4-(12-bromododecoxy)benzoate?
The InChIKey is NCOLZSMBBMMFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44BrClO5/c1-3-25(2)30(34)24-38-31(35)26-16-20-29(21-17-26)39-32(36)27-14-18-28(19-15-27)37-23-13-11-9-7-5-4-6-8-10-12-22-33/h14-21,25,30H,3-13,22-24H2,1-2H3.
What are the key properties of [4-(2-chloro-3-methylpentoxy)carbonylphenyl] 4-(12-bromododecoxy)benzoate?
[4-(2-chloro-3-methylpentoxy)carbonylphenyl] 4-(12-bromododecoxy)benzoate has a molecular weight of 624.06 g/mol, XLogP of 9.39, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-3-methylpentoxy)carbonylphenyl] 4-(12-bromododecoxy)benzoate is sourced from PubChem (CID 14419468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).