2-phenyl-4-(6-prop-2-enoyloxyhexoxy)-3-(4-propoxycarbonylphenoxy)carbonylbenzoic acid

C33H34O9 — CID 175767804

IUPAC2-phenyl-4-(6-prop-2-enoyloxyhexoxy)-3-(4-propoxycarbonylphenoxy)carbonylbenzoic acid
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)O)c(-c2ccccc2)c1C(=O)Oc1ccc(C(=O)OCCC)cc1
InChIInChI=1S/C33H34O9/c1-3-20-41-32(37)24-14-16-25(17-15-24)42-33(38)30-27(39-21-10-5-6-11-22-40-28(34)4-2)19-18-26(31(35)36)29(30)23-12-8-7-9-13-23/h4,7-9,12-19H,2-3,5-6,10-11,20-22H2,1H3,(H,35,36)
InChIKeyLHEHJHYHCXMEBI-UHFFFAOYSA-N
MW574.63 g/mol
LogP6.51
Rot. Bonds16

About 2-phenyl-4-(6-prop-2-enoyloxyhexoxy)-3-(4-propoxycarbonylphenoxy)carbonylbenzoic acid

2-phenyl-4-(6-prop-2-enoyloxyhexoxy)-3-(4-propoxycarbonylphenoxy)carbonylbenzoic acid (PubChem CID 175767804) has the molecular formula C33H34O9 and a molecular weight of 574.63 g/mol. Its IUPAC name is 2-phenyl-4-(6-prop-2-enoyloxyhexoxy)-3-(4-propoxycarbonylphenoxy)carbonylbenzoic acid.

Molecular Properties

Compound Name2-phenyl-4-(6-prop-2-enoyloxyhexoxy)-3-(4-propoxycarbonylphenoxy)carbonylbenzoic acid
PubChem CID175767804
Molecular FormulaC33H34O9
Molecular Weight574.63 g/mol
Exact Mass574.22
IUPAC Name2-phenyl-4-(6-prop-2-enoyloxyhexoxy)-3-(4-propoxycarbonylphenoxy)carbonylbenzoic acid
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)O)c(-c2ccccc2)c1C(=O)Oc1ccc(C(=O)OCCC)cc1
InChIInChI=1S/C33H34O9/c1-3-20-41-32(37)24-14-16-25(17-15-24)42-33(38)30-27(39-21-10-5-6-11-22-40-28(34)4-2)19-18-26(31(35)36)29(30)23-12-8-7-9-13-23/h4,7-9,12-19H,2-3,5-6,10-11,20-22H2,1H3,(H,35,36)
InChIKeyLHEHJHYHCXMEBI-UHFFFAOYSA-N
XLogP6.51
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59090125
2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 159577137
2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid
CID 67719817
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate
CID 102588273
2-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoic acid
CID 67241258
[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-phenylbenzoate
CID 118880201
[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
CID 174791572
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751
2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate
CID 142663092

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(6-prop-2-enoyloxyhexoxy)-3-(4-propoxycarbonylphenoxy)carbonylbenzoic acid?
The IUPAC name of 2-phenyl-4-(6-prop-2-enoyloxyhexoxy)-3-(4-propoxycarbonylphenoxy)carbonylbenzoic acid (CID 175767804) is 2-phenyl-4-(6-prop-2-enoyloxyhexoxy)-3-(4-propoxycarbonylphenoxy)carbonylbenzoic acid.
What is the SMILES notation for 2-phenyl-4-(6-prop-2-enoyloxyhexoxy)-3-(4-propoxycarbonylphenoxy)carbonylbenzoic acid?
The canonical SMILES for 2-phenyl-4-(6-prop-2-enoyloxyhexoxy)-3-(4-propoxycarbonylphenoxy)carbonylbenzoic acid is C=CC(=O)OCCCCCCOc1ccc(C(=O)O)c(-c2ccccc2)c1C(=O)Oc1ccc(C(=O)OCCC)cc1.
What is the InChIKey of 2-phenyl-4-(6-prop-2-enoyloxyhexoxy)-3-(4-propoxycarbonylphenoxy)carbonylbenzoic acid?
The InChIKey is LHEHJHYHCXMEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O9/c1-3-20-41-32(37)24-14-16-25(17-15-24)42-33(38)30-27(39-21-10-5-6-11-22-40-28(34)4-2)19-18-26(31(35)36)29(30)23-12-8-7-9-13-23/h4,7-9,12-19H,2-3,5-6,10-11,20-22H2,1H3,(H,35,36).
What are the key properties of 2-phenyl-4-(6-prop-2-enoyloxyhexoxy)-3-(4-propoxycarbonylphenoxy)carbonylbenzoic acid?
2-phenyl-4-(6-prop-2-enoyloxyhexoxy)-3-(4-propoxycarbonylphenoxy)carbonylbenzoic acid has a molecular weight of 574.63 g/mol, XLogP of 6.51, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(6-prop-2-enoyloxyhexoxy)-3-(4-propoxycarbonylphenoxy)carbonylbenzoic acid is sourced from PubChem (CID 175767804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).