1,5-bis[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-6-yl]pentan-3-yloxymethyl prop-2-enoate

C51H50F6O9 — CID 153454730

IUPAC1,5-bis[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-6-yl]pentan-3-yloxymethyl prop-2-enoate
SMILESC=CC(=O)OCOC(CCc1ccc2oc(=O)c(-c3ccc(CCCCC)cc3OC(F)(F)F)cc2c1)CCc1ccc2oc(=O)c(-c3ccc(CCCCC)cc3OC(F)(F)F)cc2c1
InChIInChI=1S/C51H50F6O9/c1-4-7-9-11-32-15-21-39(45(27-32)65-50(52,53)54)41-29-36-25-34(17-23-43(36)63-48(41)59)13-19-38(61-31-62-47(58)6-3)20-14-35-18-24-44-37(26-35)30-42(49(60)64-44)40-22-16-33(12-10-8-5-2)28-46(40)66-51(55,56)57/h6,15-18,21-30,38H,3-5,7-14,19-20,31H2,1-2H3
InChIKeyXWLZHXPNYXYMLF-UHFFFAOYSA-N
MW920.94 g/mol
LogP13.13
Rot. Bonds22

About 1,5-bis[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-6-yl]pentan-3-yloxymethyl prop-2-enoate

1,5-bis[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-6-yl]pentan-3-yloxymethyl prop-2-enoate (PubChem CID 153454730) has the molecular formula C51H50F6O9 and a molecular weight of 920.94 g/mol. Its IUPAC name is 1,5-bis[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-6-yl]pentan-3-yloxymethyl prop-2-enoate.

Molecular Properties

Compound Name1,5-bis[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-6-yl]pentan-3-yloxymethyl prop-2-enoate
PubChem CID153454730
Molecular FormulaC51H50F6O9
Molecular Weight920.94 g/mol
Exact Mass920.34
IUPAC Name1,5-bis[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-6-yl]pentan-3-yloxymethyl prop-2-enoate
SMILESC=CC(=O)OCOC(CCc1ccc2oc(=O)c(-c3ccc(CCCCC)cc3OC(F)(F)F)cc2c1)CCc1ccc2oc(=O)c(-c3ccc(CCCCC)cc3OC(F)(F)F)cc2c1
InChIInChI=1S/C51H50F6O9/c1-4-7-9-11-32-15-21-39(45(27-32)65-50(52,53)54)41-29-36-25-34(17-23-43(36)63-48(41)59)13-19-38(61-31-62-47(58)6-3)20-14-35-18-24-44-37(26-35)30-42(49(60)64-44)40-22-16-33(12-10-8-5-2)28-46(40)66-51(55,56)57/h6,15-18,21-30,38H,3-5,7-14,19-20,31H2,1-2H3
InChIKeyXWLZHXPNYXYMLF-UHFFFAOYSA-N
XLogP13.13
TPSA114.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.94
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-Oxobenzo[f]chromen-1-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2453078
[(3aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-8-yl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 137652157
3-[2-[(3-Fluorophenyl)methoxy]phenyl]-6-methylchromen-2-one
CID 127035399
2-(2-Methylprop-2-enoyloxy)ethyl 4-[2-ethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate
CID 118856988
[(3aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-8-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 137639173
3-(4-Fluorophenyl)-8,5-dihydropyrano[3,2-c]chromen-5-yl acetate
CID 45113107
Heptanoic acid, 1,1'-(5,10-dihydro-5,10-dioxoanthra(9,1,2-cde)benzo(rst)pentaphene-16,17-diyl) ester
CID 172826
(14R,15R)-14-phenyl-15-[4-(trifluoromethyl)phenyl]-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione
CID 102244537
(14R,15R)-14-(4-methoxyphenyl)-15-[4-(trifluoromethyl)phenyl]-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione
CID 102244539
3-(4-Methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]chromen-2-one
CID 11948098
6-O-[4-(4-decoxycarbonylphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate
CID 14847576
6-O-[4-(4-decoxyphenyl)phenyl] 2-O-(1,1,1-trifluorooctan-2-yl) naphthalene-2,6-dicarboxylate
CID 14847580

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-6-yl]pentan-3-yloxymethyl prop-2-enoate?
The IUPAC name of 1,5-bis[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-6-yl]pentan-3-yloxymethyl prop-2-enoate (CID 153454730) is 1,5-bis[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-6-yl]pentan-3-yloxymethyl prop-2-enoate.
What is the SMILES notation for 1,5-bis[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-6-yl]pentan-3-yloxymethyl prop-2-enoate?
The canonical SMILES for 1,5-bis[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-6-yl]pentan-3-yloxymethyl prop-2-enoate is C=CC(=O)OCOC(CCc1ccc2oc(=O)c(-c3ccc(CCCCC)cc3OC(F)(F)F)cc2c1)CCc1ccc2oc(=O)c(-c3ccc(CCCCC)cc3OC(F)(F)F)cc2c1.
What is the InChIKey of 1,5-bis[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-6-yl]pentan-3-yloxymethyl prop-2-enoate?
The InChIKey is XWLZHXPNYXYMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50F6O9/c1-4-7-9-11-32-15-21-39(45(27-32)65-50(52,53)54)41-29-36-25-34(17-23-43(36)63-48(41)59)13-19-38(61-31-62-47(58)6-3)20-14-35-18-24-44-37(26-35)30-42(49(60)64-44)40-22-16-33(12-10-8-5-2)28-46(40)66-51(55,56)57/h6,15-18,21-30,38H,3-5,7-14,19-20,31H2,1-2H3.
What are the key properties of 1,5-bis[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-6-yl]pentan-3-yloxymethyl prop-2-enoate?
1,5-bis[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-6-yl]pentan-3-yloxymethyl prop-2-enoate has a molecular weight of 920.94 g/mol, XLogP of 13.13, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-6-yl]pentan-3-yloxymethyl prop-2-enoate is sourced from PubChem (CID 153454730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).