methyl 2-(4-methoxyphenyl)-6-(2-methylprop-2-enoyloxy)-2-phenylbenzo[h]chromene-5-carboxylate

C32H26O6 — CID 102424347

IUPACmethyl 2-(4-methoxyphenyl)-6-(2-methylprop-2-enoyloxy)-2-phenylbenzo[h]chromene-5-carboxylate
SMILESC=C(C)C(=O)Oc1c(C(=O)OC)c2c(c3ccccc13)OC(c1ccccc1)(c1ccc(OC)cc1)C=C2
InChIInChI=1S/C32H26O6/c1-20(2)30(33)37-29-25-13-9-8-12-24(25)28-26(27(29)31(34)36-4)18-19-32(38-28,21-10-6-5-7-11-21)22-14-16-23(35-3)17-15-22/h5-19H,1H2,2-4H3
InChIKeyMGHWULSRQSQFSS-UHFFFAOYSA-N
MW506.55 g/mol
LogP6.47
Rot. Bonds6

About methyl 2-(4-methoxyphenyl)-6-(2-methylprop-2-enoyloxy)-2-phenylbenzo[h]chromene-5-carboxylate

methyl 2-(4-methoxyphenyl)-6-(2-methylprop-2-enoyloxy)-2-phenylbenzo[h]chromene-5-carboxylate (PubChem CID 102424347) has the molecular formula C32H26O6 and a molecular weight of 506.55 g/mol. Its IUPAC name is methyl 2-(4-methoxyphenyl)-6-(2-methylprop-2-enoyloxy)-2-phenylbenzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methoxyphenyl)-6-(2-methylprop-2-enoyloxy)-2-phenylbenzo[h]chromene-5-carboxylate
PubChem CID102424347
Molecular FormulaC32H26O6
Molecular Weight506.55 g/mol
Exact Mass506.17
IUPAC Namemethyl 2-(4-methoxyphenyl)-6-(2-methylprop-2-enoyloxy)-2-phenylbenzo[h]chromene-5-carboxylate
SMILESC=C(C)C(=O)Oc1c(C(=O)OC)c2c(c3ccccc13)OC(c1ccccc1)(c1ccc(OC)cc1)C=C2
InChIInChI=1S/C32H26O6/c1-20(2)30(33)37-29-25-13-9-8-12-24(25)28-26(27(29)31(34)36-4)18-19-32(38-28,21-10-6-5-7-11-21)22-14-16-23(35-3)17-15-22/h5-19H,1H2,2-4H3
InChIKeyMGHWULSRQSQFSS-UHFFFAOYSA-N
XLogP6.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 methyl 2-(4-methoxyphenyl)-6-(2-methylprop-2-enoyloxy)-2-phenylbenzo[h]chromene-5-carboxylate?
The IUPAC name of methyl 2-(4-methoxyphenyl)-6-(2-methylprop-2-enoyloxy)-2-phenylbenzo[h]chromene-5-carboxylate (CID 102424347) is methyl 2-(4-methoxyphenyl)-6-(2-methylprop-2-enoyloxy)-2-phenylbenzo[h]chromene-5-carboxylate.
What is the SMILES notation for methyl 2-(4-methoxyphenyl)-6-(2-methylprop-2-enoyloxy)-2-phenylbenzo[h]chromene-5-carboxylate?
The canonical SMILES for methyl 2-(4-methoxyphenyl)-6-(2-methylprop-2-enoyloxy)-2-phenylbenzo[h]chromene-5-carboxylate is C=C(C)C(=O)Oc1c(C(=O)OC)c2c(c3ccccc13)OC(c1ccccc1)(c1ccc(OC)cc1)C=C2.
What is the InChIKey of methyl 2-(4-methoxyphenyl)-6-(2-methylprop-2-enoyloxy)-2-phenylbenzo[h]chromene-5-carboxylate?
The InChIKey is MGHWULSRQSQFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O6/c1-20(2)30(33)37-29-25-13-9-8-12-24(25)28-26(27(29)31(34)36-4)18-19-32(38-28,21-10-6-5-7-11-21)22-14-16-23(35-3)17-15-22/h5-19H,1H2,2-4H3.
What are the key properties of methyl 2-(4-methoxyphenyl)-6-(2-methylprop-2-enoyloxy)-2-phenylbenzo[h]chromene-5-carboxylate?
methyl 2-(4-methoxyphenyl)-6-(2-methylprop-2-enoyloxy)-2-phenylbenzo[h]chromene-5-carboxylate has a molecular weight of 506.55 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxyphenyl)-6-(2-methylprop-2-enoyloxy)-2-phenylbenzo[h]chromene-5-carboxylate is sourced from PubChem (CID 102424347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).