[4-[6-[3-(2-prop-2-enoyloxyethoxy)-4-(3-prop-2-enoyloxypropoxy)phenyl]naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)phenyl] 2-[2-(2-methylprop-2-enoyloxy)ethyl]pyrimidine-5-carboxylate

C46H39F3N2O12 — CID 66809984

IUPAC[4-[6-[3-(2-prop-2-enoyloxyethoxy)-4-(3-prop-2-enoyloxypropoxy)phenyl]naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)phenyl] 2-[2-(2-methylprop-2-enoyloxy)ethyl]pyrimidine-5-carboxylate
SMILESC=CC(=O)OCCCOc1ccc(-c2ccc3cc(C(=O)Oc4ccc(OC(=O)c5cnc(CCOC(=O)C(=C)C)nc5)c(C(F)(F)F)c4)ccc3c2)cc1OCCOC(=O)C=C
InChIInChI=1S/C46H39F3N2O12/c1-5-41(52)59-18-7-17-57-38-14-12-32(24-39(38)58-20-21-60-42(53)6-2)30-8-9-31-23-33(11-10-29(31)22-30)44(55)62-35-13-15-37(36(25-35)46(47,48)49)63-45(56)34-26-50-40(51-27-34)16-19-61-43(54)28(3)4/h5-6,8-15,22-27H,1-3,7,16-21H2,4H3
InChIKeyBTRBVINJLUOIDU-UHFFFAOYSA-N
MW868.81 g/mol
LogP8.02
Rot. Bonds20

About [4-[6-[3-(2-prop-2-enoyloxyethoxy)-4-(3-prop-2-enoyloxypropoxy)phenyl]naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)phenyl] 2-[2-(2-methylprop-2-enoyloxy)ethyl]pyrimidine-5-carboxylate

[4-[6-[3-(2-prop-2-enoyloxyethoxy)-4-(3-prop-2-enoyloxypropoxy)phenyl]naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)phenyl] 2-[2-(2-methylprop-2-enoyloxy)ethyl]pyrimidine-5-carboxylate (PubChem CID 66809984) has the molecular formula C46H39F3N2O12 and a molecular weight of 868.81 g/mol. Its IUPAC name is [4-[6-[3-(2-prop-2-enoyloxyethoxy)-4-(3-prop-2-enoyloxypropoxy)phenyl]naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)phenyl] 2-[2-(2-methylprop-2-enoyloxy)ethyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[4-[6-[3-(2-prop-2-enoyloxyethoxy)-4-(3-prop-2-enoyloxypropoxy)phenyl]naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)phenyl] 2-[2-(2-methylprop-2-enoyloxy)ethyl]pyrimidine-5-carboxylate
PubChem CID66809984
Molecular FormulaC46H39F3N2O12
Molecular Weight868.81 g/mol
Exact Mass868.25
IUPAC Name[4-[6-[3-(2-prop-2-enoyloxyethoxy)-4-(3-prop-2-enoyloxypropoxy)phenyl]naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)phenyl] 2-[2-(2-methylprop-2-enoyloxy)ethyl]pyrimidine-5-carboxylate
SMILESC=CC(=O)OCCCOc1ccc(-c2ccc3cc(C(=O)Oc4ccc(OC(=O)c5cnc(CCOC(=O)C(=C)C)nc5)c(C(F)(F)F)c4)ccc3c2)cc1OCCOC(=O)C=C
InChIInChI=1S/C46H39F3N2O12/c1-5-41(52)59-18-7-17-57-38-14-12-32(24-39(38)58-20-21-60-42(53)6-2)30-8-9-31-23-33(11-10-29(31)22-30)44(55)62-35-13-15-37(36(25-35)46(47,48)49)63-45(56)34-26-50-40(51-27-34)16-19-61-43(54)28(3)4/h5-6,8-15,22-27H,1-3,7,16-21H2,4H3
InChIKeyBTRBVINJLUOIDU-UHFFFAOYSA-N
XLogP8.02
TPSA175.74 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.81
LogP ≤ 58.02
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[3-(2-prop-2-enoyloxyethoxy)-4-(3-prop-2-enoyloxypropoxy)phenyl]naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)phenyl] 2-[2-(2-methylprop-2-enoyloxy)ethyl]pyrimidine-5-carboxylate?
The IUPAC name of [4-[6-[3-(2-prop-2-enoyloxyethoxy)-4-(3-prop-2-enoyloxypropoxy)phenyl]naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)phenyl] 2-[2-(2-methylprop-2-enoyloxy)ethyl]pyrimidine-5-carboxylate (CID 66809984) is [4-[6-[3-(2-prop-2-enoyloxyethoxy)-4-(3-prop-2-enoyloxypropoxy)phenyl]naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)phenyl] 2-[2-(2-methylprop-2-enoyloxy)ethyl]pyrimidine-5-carboxylate.
What is the SMILES notation for [4-[6-[3-(2-prop-2-enoyloxyethoxy)-4-(3-prop-2-enoyloxypropoxy)phenyl]naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)phenyl] 2-[2-(2-methylprop-2-enoyloxy)ethyl]pyrimidine-5-carboxylate?
The canonical SMILES for [4-[6-[3-(2-prop-2-enoyloxyethoxy)-4-(3-prop-2-enoyloxypropoxy)phenyl]naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)phenyl] 2-[2-(2-methylprop-2-enoyloxy)ethyl]pyrimidine-5-carboxylate is C=CC(=O)OCCCOc1ccc(-c2ccc3cc(C(=O)Oc4ccc(OC(=O)c5cnc(CCOC(=O)C(=C)C)nc5)c(C(F)(F)F)c4)ccc3c2)cc1OCCOC(=O)C=C.
What is the InChIKey of [4-[6-[3-(2-prop-2-enoyloxyethoxy)-4-(3-prop-2-enoyloxypropoxy)phenyl]naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)phenyl] 2-[2-(2-methylprop-2-enoyloxy)ethyl]pyrimidine-5-carboxylate?
The InChIKey is BTRBVINJLUOIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39F3N2O12/c1-5-41(52)59-18-7-17-57-38-14-12-32(24-39(38)58-20-21-60-42(53)6-2)30-8-9-31-23-33(11-10-29(31)22-30)44(55)62-35-13-15-37(36(25-35)46(47,48)49)63-45(56)34-26-50-40(51-27-34)16-19-61-43(54)28(3)4/h5-6,8-15,22-27H,1-3,7,16-21H2,4H3.
What are the key properties of [4-[6-[3-(2-prop-2-enoyloxyethoxy)-4-(3-prop-2-enoyloxypropoxy)phenyl]naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)phenyl] 2-[2-(2-methylprop-2-enoyloxy)ethyl]pyrimidine-5-carboxylate?
[4-[6-[3-(2-prop-2-enoyloxyethoxy)-4-(3-prop-2-enoyloxypropoxy)phenyl]naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)phenyl] 2-[2-(2-methylprop-2-enoyloxy)ethyl]pyrimidine-5-carboxylate has a molecular weight of 868.81 g/mol, XLogP of 8.02, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[3-(2-prop-2-enoyloxyethoxy)-4-(3-prop-2-enoyloxypropoxy)phenyl]naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)phenyl] 2-[2-(2-methylprop-2-enoyloxy)ethyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 66809984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).