4-(5-prop-2-enoyloxypentoxy)-2-[4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]benzoic acid

C38H42O10 — CID 175090806

IUPAC4-(5-prop-2-enoyloxypentoxy)-2-[4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]benzoic acid
SMILESC=CC(=O)OCCCCCOc1ccc(C(=O)OCCc2ccc(-c3cc(OCCCCCOC(=O)C=C)ccc3C(=O)O)cc2)cc1
InChIInChI=1S/C38H42O10/c1-3-35(39)46-24-9-5-7-22-44-31-17-15-30(16-18-31)38(43)48-26-21-28-11-13-29(14-12-28)34-27-32(19-20-33(34)37(41)42)45-23-8-6-10-25-47-36(40)4-2/h3-4,11-20,27H,1-2,5-10,21-26H2,(H,41,42)
InChIKeySKMXIDZEYAUOHQ-UHFFFAOYSA-N
MW658.74 g/mol
LogP7.01
Rot. Bonds22

About 4-(5-prop-2-enoyloxypentoxy)-2-[4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]benzoic acid

4-(5-prop-2-enoyloxypentoxy)-2-[4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]benzoic acid (PubChem CID 175090806) has the molecular formula C38H42O10 and a molecular weight of 658.74 g/mol. Its IUPAC name is 4-(5-prop-2-enoyloxypentoxy)-2-[4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-(5-prop-2-enoyloxypentoxy)-2-[4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]benzoic acid
PubChem CID175090806
Molecular FormulaC38H42O10
Molecular Weight658.74 g/mol
Exact Mass658.28
IUPAC Name4-(5-prop-2-enoyloxypentoxy)-2-[4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]benzoic acid
SMILESC=CC(=O)OCCCCCOc1ccc(C(=O)OCCc2ccc(-c3cc(OCCCCCOC(=O)C=C)ccc3C(=O)O)cc2)cc1
InChIInChI=1S/C38H42O10/c1-3-35(39)46-24-9-5-7-22-44-31-17-15-30(16-18-31)38(43)48-26-21-28-11-13-29(14-12-28)34-27-32(19-20-33(34)37(41)42)45-23-8-6-10-25-47-36(40)4-2/h3-4,11-20,27H,1-2,5-10,21-26H2,(H,41,42)
InChIKeySKMXIDZEYAUOHQ-UHFFFAOYSA-N
XLogP7.01
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.74
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(5-prop-2-enoyloxypentoxy)-2-[4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-hydroxyphenyl)-4-(6-prop-2-enoyloxyhexoxy)benzoic acid
CID 67066904
4-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoic acid
CID 175126458
2-[3,4-di(prop-2-enoyloxy)phenyl]ethyl 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate
CID 121338809
4-(6-prop-2-enoylperoxyhexoxy)-2-[4-(6-prop-2-enoylperoxyhexoxy)phenyl]benzoic acid
CID 175449935
[4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 20724288
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[4-[2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 160787074
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 159577137
[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-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate
CID 130417209

Frequently Asked Questions

What is the IUPAC name of 4-(5-prop-2-enoyloxypentoxy)-2-[4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]benzoic acid?
The IUPAC name of 4-(5-prop-2-enoyloxypentoxy)-2-[4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]benzoic acid (CID 175090806) is 4-(5-prop-2-enoyloxypentoxy)-2-[4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]benzoic acid.
What is the SMILES notation for 4-(5-prop-2-enoyloxypentoxy)-2-[4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]benzoic acid?
The canonical SMILES for 4-(5-prop-2-enoyloxypentoxy)-2-[4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]benzoic acid is C=CC(=O)OCCCCCOc1ccc(C(=O)OCCc2ccc(-c3cc(OCCCCCOC(=O)C=C)ccc3C(=O)O)cc2)cc1.
What is the InChIKey of 4-(5-prop-2-enoyloxypentoxy)-2-[4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]benzoic acid?
The InChIKey is SKMXIDZEYAUOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O10/c1-3-35(39)46-24-9-5-7-22-44-31-17-15-30(16-18-31)38(43)48-26-21-28-11-13-29(14-12-28)34-27-32(19-20-33(34)37(41)42)45-23-8-6-10-25-47-36(40)4-2/h3-4,11-20,27H,1-2,5-10,21-26H2,(H,41,42).
What are the key properties of 4-(5-prop-2-enoyloxypentoxy)-2-[4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]benzoic acid?
4-(5-prop-2-enoyloxypentoxy)-2-[4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]benzoic acid has a molecular weight of 658.74 g/mol, XLogP of 7.01, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-prop-2-enoyloxypentoxy)-2-[4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]benzoic acid is sourced from PubChem (CID 175090806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).