2-[4-[2-carboxylato-5-(6-prop-2-enoyloxyhexoxy)phenyl]-3-methylphenyl]-4-(6-prop-2-enoyloxyhexoxy)benzoate

C39H42O10-2 — CID 154048758

IUPAC2-[4-[2-carboxylato-5-(6-prop-2-enoyloxyhexoxy)phenyl]-3-methylphenyl]-4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)[O-])c(-c2ccc(-c3cc(OCCCCCCOC(=O)C=C)ccc3C(=O)[O-])c(C)c2)c1
InChIInChI=1S/C39H44O10/c1-4-36(40)48-22-12-8-6-10-20-46-29-15-18-32(38(42)43)34(25-29)28-14-17-31(27(3)24-28)35-26-30(16-19-33(35)39(44)45)47-21-11-7-9-13-23-49-37(41)5-2/h4-5,14-19,24-26H,1-2,6-13,20-23H2,3H3,(H,42,43)(H,44,45)/p-2
InChIKeyVAFCMJKIRXYDII-UHFFFAOYSA-L
MW670.76 g/mol
LogP5.39
Rot. Bonds22

About 2-[4-[2-carboxylato-5-(6-prop-2-enoyloxyhexoxy)phenyl]-3-methylphenyl]-4-(6-prop-2-enoyloxyhexoxy)benzoate

2-[4-[2-carboxylato-5-(6-prop-2-enoyloxyhexoxy)phenyl]-3-methylphenyl]-4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 154048758) has the molecular formula C39H42O10-2 and a molecular weight of 670.76 g/mol. Its IUPAC name is 2-[4-[2-carboxylato-5-(6-prop-2-enoyloxyhexoxy)phenyl]-3-methylphenyl]-4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name2-[4-[2-carboxylato-5-(6-prop-2-enoyloxyhexoxy)phenyl]-3-methylphenyl]-4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID154048758
Molecular FormulaC39H42O10-2
Molecular Weight670.76 g/mol
Exact Mass670.28
IUPAC Name2-[4-[2-carboxylato-5-(6-prop-2-enoyloxyhexoxy)phenyl]-3-methylphenyl]-4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)[O-])c(-c2ccc(-c3cc(OCCCCCCOC(=O)C=C)ccc3C(=O)[O-])c(C)c2)c1
InChIInChI=1S/C39H44O10/c1-4-36(40)48-22-12-8-6-10-20-46-29-15-18-32(38(42)43)34(25-29)28-14-17-31(27(3)24-28)35-26-30(16-19-33(35)39(44)45)47-21-11-7-9-13-23-49-37(41)5-2/h4-5,14-19,24-26H,1-2,6-13,20-23H2,3H3,(H,42,43)(H,44,45)/p-2
InChIKeyVAFCMJKIRXYDII-UHFFFAOYSA-L
XLogP5.39
TPSA151.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.76
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924
2-(4-hydroxyphenyl)-4-(6-prop-2-enoyloxyhexoxy)benzoic acid
CID 67066904
2-[4-(2-carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate
CID 57357640
6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate
CID 144623901
4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate
CID 59747405
6-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate
CID 54012328
4-(5-prop-2-enoyloxypentoxy)-2-[4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]benzoic acid
CID 175090806
6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 20586877
4-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoic acid
CID 175126458
4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate
CID 135130105
4-(6-prop-2-enoylperoxyhexoxy)-2-[4-(6-prop-2-enoylperoxyhexoxy)phenyl]benzoic acid
CID 175449935
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-carboxylato-5-(6-prop-2-enoyloxyhexoxy)phenyl]-3-methylphenyl]-4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of 2-[4-[2-carboxylato-5-(6-prop-2-enoyloxyhexoxy)phenyl]-3-methylphenyl]-4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 154048758) is 2-[4-[2-carboxylato-5-(6-prop-2-enoyloxyhexoxy)phenyl]-3-methylphenyl]-4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for 2-[4-[2-carboxylato-5-(6-prop-2-enoyloxyhexoxy)phenyl]-3-methylphenyl]-4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for 2-[4-[2-carboxylato-5-(6-prop-2-enoyloxyhexoxy)phenyl]-3-methylphenyl]-4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)[O-])c(-c2ccc(-c3cc(OCCCCCCOC(=O)C=C)ccc3C(=O)[O-])c(C)c2)c1.
What is the InChIKey of 2-[4-[2-carboxylato-5-(6-prop-2-enoyloxyhexoxy)phenyl]-3-methylphenyl]-4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is VAFCMJKIRXYDII-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H44O10/c1-4-36(40)48-22-12-8-6-10-20-46-29-15-18-32(38(42)43)34(25-29)28-14-17-31(27(3)24-28)35-26-30(16-19-33(35)39(44)45)47-21-11-7-9-13-23-49-37(41)5-2/h4-5,14-19,24-26H,1-2,6-13,20-23H2,3H3,(H,42,43)(H,44,45)/p-2.
What are the key properties of 2-[4-[2-carboxylato-5-(6-prop-2-enoyloxyhexoxy)phenyl]-3-methylphenyl]-4-(6-prop-2-enoyloxyhexoxy)benzoate?
2-[4-[2-carboxylato-5-(6-prop-2-enoyloxyhexoxy)phenyl]-3-methylphenyl]-4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 670.76 g/mol, XLogP of 5.39, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-carboxylato-5-(6-prop-2-enoyloxyhexoxy)phenyl]-3-methylphenyl]-4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 154048758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).