2-[4-[2-methoxycarbonyl-5-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid

C37H36O14 — CID 175736508

IUPAC2-[4-[2-methoxycarbonyl-5-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)O)c(-c2ccc(-c3cc(OC(=O)OCCCCOC(=O)C=C)ccc3C(=O)OC)cc2)c1
InChIInChI=1S/C37H36O14/c1-4-32(38)46-18-6-8-20-48-36(43)50-26-14-16-28(34(40)41)30(22-26)24-10-12-25(13-11-24)31-23-27(15-17-29(31)35(42)45-3)51-37(44)49-21-9-7-19-47-33(39)5-2/h4-5,10-17,22-23H,1-2,6-9,18-21H2,3H3,(H,40,41)
InChIKeyHZWZFMAVVMDTIY-UHFFFAOYSA-N
MW704.68 g/mol
LogP6.55
Rot. Bonds18

About 2-[4-[2-methoxycarbonyl-5-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid

2-[4-[2-methoxycarbonyl-5-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid (PubChem CID 175736508) has the molecular formula C37H36O14 and a molecular weight of 704.68 g/mol. Its IUPAC name is 2-[4-[2-methoxycarbonyl-5-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid.

Molecular Properties

Compound Name2-[4-[2-methoxycarbonyl-5-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid
PubChem CID175736508
Molecular FormulaC37H36O14
Molecular Weight704.68 g/mol
Exact Mass704.21
IUPAC Name2-[4-[2-methoxycarbonyl-5-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)O)c(-c2ccc(-c3cc(OC(=O)OCCCCOC(=O)C=C)ccc3C(=O)OC)cc2)c1
InChIInChI=1S/C37H36O14/c1-4-32(38)46-18-6-8-20-48-36(43)50-26-14-16-28(34(40)41)30(22-26)24-10-12-25(13-11-24)31-23-27(15-17-29(31)35(42)45-3)51-37(44)49-21-9-7-19-47-33(39)5-2/h4-5,10-17,22-23H,1-2,6-9,18-21H2,3H3,(H,40,41)
InChIKeyHZWZFMAVVMDTIY-UHFFFAOYSA-N
XLogP6.55
TPSA187.26 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.68
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate
CID 135130105
2-(4-hydroxyphenyl)-4-(6-prop-2-enoyloxyhexoxy)benzoic acid
CID 67066904
4-(5-prop-2-enoyloxypentoxy)-2-[4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]benzoic acid
CID 175090806
3-[4-[3-carboxy-2-methyl-6-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-3-methoxyphenyl]-2-methyl-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid
CID 89253382
ethane;4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoic acid
CID 145123564
4-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoic acid
CID 175126458
4-(6-prop-2-enoylperoxyhexoxy)-2-[4-(6-prop-2-enoylperoxyhexoxy)phenyl]benzoic acid
CID 175449935
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
[4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 89271786
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate
CID 58234140
[4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58671990

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methoxycarbonyl-5-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid?
The IUPAC name of 2-[4-[2-methoxycarbonyl-5-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid (CID 175736508) is 2-[4-[2-methoxycarbonyl-5-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid.
What is the SMILES notation for 2-[4-[2-methoxycarbonyl-5-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid?
The canonical SMILES for 2-[4-[2-methoxycarbonyl-5-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid is C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)O)c(-c2ccc(-c3cc(OC(=O)OCCCCOC(=O)C=C)ccc3C(=O)OC)cc2)c1.
What is the InChIKey of 2-[4-[2-methoxycarbonyl-5-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid?
The InChIKey is HZWZFMAVVMDTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36O14/c1-4-32(38)46-18-6-8-20-48-36(43)50-26-14-16-28(34(40)41)30(22-26)24-10-12-25(13-11-24)31-23-27(15-17-29(31)35(42)45-3)51-37(44)49-21-9-7-19-47-33(39)5-2/h4-5,10-17,22-23H,1-2,6-9,18-21H2,3H3,(H,40,41).
What are the key properties of 2-[4-[2-methoxycarbonyl-5-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid?
2-[4-[2-methoxycarbonyl-5-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid has a molecular weight of 704.68 g/mol, XLogP of 6.55, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-methoxycarbonyl-5-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid is sourced from PubChem (CID 175736508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).