2-[4-(2-methylprop-2-enoyloxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate

C43H38F2O7 — CID 68985496

IUPAC2-[4-(2-methylprop-2-enoyloxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate
SMILESC=C(C)C(=O)OCCCCOCCOC(=O)c1c2c(c3cc(OC)ccc3c1-c1ccccc1)OC(c1ccc(F)cc1)(c1ccc(F)cc1)C=C2
InChIInChI=1S/C43H38F2O7/c1-28(2)41(46)50-24-8-7-23-49-25-26-51-42(47)39-36-21-22-43(30-11-15-32(44)16-12-30,31-13-17-33(45)18-14-31)52-40(36)37-27-34(48-3)19-20-35(37)38(39)29-9-5-4-6-10-29/h4-6,9-22,27H,1,7-8,23-26H2,2-3H3
InChIKeyMVJITPZVPZZHLO-UHFFFAOYSA-N
MW704.77 g/mol
LogP9.22
Rot. Bonds14

About 2-[4-(2-methylprop-2-enoyloxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate

2-[4-(2-methylprop-2-enoyloxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate (PubChem CID 68985496) has the molecular formula C43H38F2O7 and a molecular weight of 704.77 g/mol. Its IUPAC name is 2-[4-(2-methylprop-2-enoyloxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Name2-[4-(2-methylprop-2-enoyloxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate
PubChem CID68985496
Molecular FormulaC43H38F2O7
Molecular Weight704.77 g/mol
Exact Mass704.26
IUPAC Name2-[4-(2-methylprop-2-enoyloxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate
SMILESC=C(C)C(=O)OCCCCOCCOC(=O)c1c2c(c3cc(OC)ccc3c1-c1ccccc1)OC(c1ccc(F)cc1)(c1ccc(F)cc1)C=C2
InChIInChI=1S/C43H38F2O7/c1-28(2)41(46)50-24-8-7-23-49-25-26-51-42(47)39-36-21-22-43(30-11-15-32(44)16-12-30,31-13-17-33(45)18-14-31)52-40(36)37-27-34(48-3)19-20-35(37)38(39)29-9-5-4-6-10-29/h4-6,9-22,27H,1,7-8,23-26H2,2-3H3
InChIKeyMVJITPZVPZZHLO-UHFFFAOYSA-N
XLogP9.22
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.77
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylprop-2-enoyloxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate?
The IUPAC name of 2-[4-(2-methylprop-2-enoyloxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate (CID 68985496) is 2-[4-(2-methylprop-2-enoyloxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate.
What is the SMILES notation for 2-[4-(2-methylprop-2-enoyloxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate?
The canonical SMILES for 2-[4-(2-methylprop-2-enoyloxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate is C=C(C)C(=O)OCCCCOCCOC(=O)c1c2c(c3cc(OC)ccc3c1-c1ccccc1)OC(c1ccc(F)cc1)(c1ccc(F)cc1)C=C2.
What is the InChIKey of 2-[4-(2-methylprop-2-enoyloxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate?
The InChIKey is MVJITPZVPZZHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38F2O7/c1-28(2)41(46)50-24-8-7-23-49-25-26-51-42(47)39-36-21-22-43(30-11-15-32(44)16-12-30,31-13-17-33(45)18-14-31)52-40(36)37-27-34(48-3)19-20-35(37)38(39)29-9-5-4-6-10-29/h4-6,9-22,27H,1,7-8,23-26H2,2-3H3.
What are the key properties of 2-[4-(2-methylprop-2-enoyloxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate?
2-[4-(2-methylprop-2-enoyloxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate has a molecular weight of 704.77 g/mol, XLogP of 9.22, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylprop-2-enoyloxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate is sourced from PubChem (CID 68985496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).