[4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate

C34H35ClO4 — CID 171976385

IUPAC[4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate
SMILESCCCCCCc1ccc2cc(C(=O)Oc3ccc(C(=O)Oc4ccc(CCCC)cc4)c(Cl)c3)ccc2c1
InChIInChI=1S/C34H35ClO4/c1-3-5-7-8-10-25-11-14-27-22-28(16-15-26(27)21-25)33(36)39-30-19-20-31(32(35)23-30)34(37)38-29-17-12-24(13-18-29)9-6-4-2/h11-23H,3-10H2,1-2H3
InChIKeyMLPFUXZNTVNAIX-UHFFFAOYSA-N
MW543.10 g/mol
LogP9.40
Rot. Bonds12

About [4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate

[4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate (PubChem CID 171976385) has the molecular formula C34H35ClO4 and a molecular weight of 543.10 g/mol. Its IUPAC name is [4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate.

Molecular Properties

Compound Name[4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate
PubChem CID171976385
Molecular FormulaC34H35ClO4
Molecular Weight543.10 g/mol
Exact Mass542.22
IUPAC Name[4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate
SMILESCCCCCCc1ccc2cc(C(=O)Oc3ccc(C(=O)Oc4ccc(CCCC)cc4)c(Cl)c3)ccc2c1
InChIInChI=1S/C34H35ClO4/c1-3-5-7-8-10-25-11-14-27-22-28(16-15-26(27)21-25)33(36)39-30-19-20-31(32(35)23-30)34(37)38-29-17-12-24(13-18-29)9-6-4-2/h11-23H,3-10H2,1-2H3
InChIKeyMLPFUXZNTVNAIX-UHFFFAOYSA-N
XLogP9.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.10
LogP ≤ 59.40
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

(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 158297461
(4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate
CID 13130753
[(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate
CID 139639564
2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid
CID 21285333
2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 70559463
[4-(1,1-dicyanoprop-1-en-2-yl)phenyl] 2-chloro-4-[4-(4-heptylphenyl)benzoyl]oxybenzoate
CID 88641237
6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate
CID 611612
(4-pentylphenyl) 2-chloro-4-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]benzoyl]oxybenzoate
CID 59428917
(4-decylphenyl) 2-chloro-4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]undecoxy]benzoyl]oxybenzoate
CID 59428922
[3-chloro-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265988
[4-(4-octylphenyl)phenyl] 3-chloro-4-(4-pentylphenyl)benzoate
CID 19846928
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550

Frequently Asked Questions

What is the IUPAC name of [4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate?
The IUPAC name of [4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate (CID 171976385) is [4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate.
What is the SMILES notation for [4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate?
The canonical SMILES for [4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate is CCCCCCc1ccc2cc(C(=O)Oc3ccc(C(=O)Oc4ccc(CCCC)cc4)c(Cl)c3)ccc2c1.
What is the InChIKey of [4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate?
The InChIKey is MLPFUXZNTVNAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClO4/c1-3-5-7-8-10-25-11-14-27-22-28(16-15-26(27)21-25)33(36)39-30-19-20-31(32(35)23-30)34(37)38-29-17-12-24(13-18-29)9-6-4-2/h11-23H,3-10H2,1-2H3.
What are the key properties of [4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate?
[4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate has a molecular weight of 543.10 g/mol, XLogP of 9.40, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate is sourced from PubChem (CID 171976385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).