2-(4-phenylmethoxycarbonylphenoxy)carbonyl-5-undecylbenzoic acid

C33H38O6 — CID 19824462

IUPAC2-(4-phenylmethoxycarbonylphenoxy)carbonyl-5-undecylbenzoic acid
SMILESCCCCCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)c(C(=O)O)c1
InChIInChI=1S/C33H38O6/c1-2-3-4-5-6-7-8-9-11-14-25-17-22-29(30(23-25)31(34)35)33(37)39-28-20-18-27(19-21-28)32(36)38-24-26-15-12-10-13-16-26/h10,12-13,15-23H,2-9,11,14,24H2,1H3,(H,34,35)
InChIKeyFWXJFDISRASMDB-UHFFFAOYSA-N
MW530.66 g/mol
LogP8.03
Rot. Bonds16

About 2-(4-phenylmethoxycarbonylphenoxy)carbonyl-5-undecylbenzoic acid

2-(4-phenylmethoxycarbonylphenoxy)carbonyl-5-undecylbenzoic acid (PubChem CID 19824462) has the molecular formula C33H38O6 and a molecular weight of 530.66 g/mol. Its IUPAC name is 2-(4-phenylmethoxycarbonylphenoxy)carbonyl-5-undecylbenzoic acid.

Molecular Properties

Compound Name2-(4-phenylmethoxycarbonylphenoxy)carbonyl-5-undecylbenzoic acid
PubChem CID19824462
Molecular FormulaC33H38O6
Molecular Weight530.66 g/mol
Exact Mass530.27
IUPAC Name2-(4-phenylmethoxycarbonylphenoxy)carbonyl-5-undecylbenzoic acid
SMILESCCCCCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)c(C(=O)O)c1
InChIInChI=1S/C33H38O6/c1-2-3-4-5-6-7-8-9-11-14-25-17-22-29(30(23-25)31(34)35)33(37)39-28-20-18-27(19-21-28)32(36)38-24-26-15-12-10-13-16-26/h10,12-13,15-23H,2-9,11,14,24H2,1H3,(H,34,35)
InChIKeyFWXJFDISRASMDB-UHFFFAOYSA-N
XLogP8.03
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid
CID 19920818
benzyl 4-tridecanoyloxybenzoate
CID 22002898
phenyl 4-octadecylbenzoate
CID 23321542
(4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate
CID 15468088
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
4-[4-(4-hexylbenzoyl)oxyphenyl]-2-octylbenzoic acid
CID 67822210
4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid
CID 135326379
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 158297461
2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid
CID 21285333
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylmethoxycarbonylphenoxy)carbonyl-5-undecylbenzoic acid?
The IUPAC name of 2-(4-phenylmethoxycarbonylphenoxy)carbonyl-5-undecylbenzoic acid (CID 19824462) is 2-(4-phenylmethoxycarbonylphenoxy)carbonyl-5-undecylbenzoic acid.
What is the SMILES notation for 2-(4-phenylmethoxycarbonylphenoxy)carbonyl-5-undecylbenzoic acid?
The canonical SMILES for 2-(4-phenylmethoxycarbonylphenoxy)carbonyl-5-undecylbenzoic acid is CCCCCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-(4-phenylmethoxycarbonylphenoxy)carbonyl-5-undecylbenzoic acid?
The InChIKey is FWXJFDISRASMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O6/c1-2-3-4-5-6-7-8-9-11-14-25-17-22-29(30(23-25)31(34)35)33(37)39-28-20-18-27(19-21-28)32(36)38-24-26-15-12-10-13-16-26/h10,12-13,15-23H,2-9,11,14,24H2,1H3,(H,34,35).
What are the key properties of 2-(4-phenylmethoxycarbonylphenoxy)carbonyl-5-undecylbenzoic acid?
2-(4-phenylmethoxycarbonylphenoxy)carbonyl-5-undecylbenzoic acid has a molecular weight of 530.66 g/mol, XLogP of 8.03, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylmethoxycarbonylphenoxy)carbonyl-5-undecylbenzoic acid is sourced from PubChem (CID 19824462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).