CID 161190577

C39H42B2O14 — CID 161190577

IUPAC—
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)OC)cc1.C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C)cc2C)cc1.[B][B]
InChIInChI=1S/C23H24O7.C16H18O7.B2/c1-4-21(24)27-13-5-6-14-28-23(26)29-19-10-8-18(9-11-19)22(25)30-20-12-7-16(2)15-17(20)3;1-3-14(17)21-10-4-5-11-22-16(19)23-13-8-6-12(7-9-13)15(18)20-2;1-2/h4,7-12,15H,1,5-6,13-14H2,2-3H3;3,6-9H,1,4-5,10-11H2,2H3;
InChIKeyWNKWEAQZBMKWPM-UHFFFAOYSA-N
MW756.38 g/mol
LogP6.28
Rot. Bonds17

About CID 161190577

CID 161190577 (PubChem CID 161190577) has the molecular formula C39H42B2O14 and a molecular weight of 756.38 g/mol.

Molecular Properties

Compound NameCID 161190577
PubChem CID161190577
Molecular FormulaC39H42B2O14
Molecular Weight756.38 g/mol
Exact Mass756.28
IUPAC Name—
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)OC)cc1.C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C)cc2C)cc1.[B][B]
InChIInChI=1S/C23H24O7.C16H18O7.B2/c1-4-21(24)27-13-5-6-14-28-23(26)29-19-10-8-18(9-11-19)22(25)30-20-12-7-16(2)15-17(20)3;1-3-14(17)21-10-4-5-11-22-16(19)23-13-8-6-12(7-9-13)15(18)20-2;1-2/h4,7-12,15H,1,5-6,13-14H2,2-3H3;3,6-9H,1,4-5,10-11H2,2H3;
InChIKeyWNKWEAQZBMKWPM-UHFFFAOYSA-N
XLogP6.28
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.38
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58583796
[3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate
CID 59847611
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
CID 58721045
methane;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 159703528
(4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate
CID 165046186
[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;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 162149365
[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640518
[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[3-methyl-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 161234150
(4-acetyloxy-2-methylphenyl) 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate;(4-acetyloxy-2-methylphenyl) 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate;(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;(4-methylphenyl) 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
CID 158771946
(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate
CID 90050408
[4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58671990
(2-fluoro-4-methylphenyl) 4-(5-prop-2-enoyloxypentoxy)benzoate;methyl 4-(5-prop-2-enoyloxypentoxy)benzoate
CID 160994368

Frequently Asked Questions

What is the IUPAC name of CID 161190577?
The IUPAC name of CID 161190577 (CID 161190577) is not available.
What is the SMILES notation for CID 161190577?
The canonical SMILES for CID 161190577 is C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)OC)cc1.C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C)cc2C)cc1.[B][B].
What is the InChIKey of CID 161190577?
The InChIKey is WNKWEAQZBMKWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O7.C16H18O7.B2/c1-4-21(24)27-13-5-6-14-28-23(26)29-19-10-8-18(9-11-19)22(25)30-20-12-7-16(2)15-17(20)3;1-3-14(17)21-10-4-5-11-22-16(19)23-13-8-6-12(7-9-13)15(18)20-2;1-2/h4,7-12,15H,1,5-6,13-14H2,2-3H3;3,6-9H,1,4-5,10-11H2,2H3;.
What are the key properties of CID 161190577?
CID 161190577 has a molecular weight of 756.38 g/mol, XLogP of 6.28, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161190577 is sourced from PubChem (CID 161190577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).