methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate

C33H31NO5 — CID 18316928

IUPACmethyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate
SMILESCOC(=O)c1c(N2CCOCC2)c2c(c3cc(C)ccc13)OC(c1ccccc1)(c1ccc(OC)cc1)C=C2
InChIInChI=1S/C33H31NO5/c1-22-9-14-26-28(21-22)31-27(30(29(26)32(35)37-3)34-17-19-38-20-18-34)15-16-33(39-31,23-7-5-4-6-8-23)24-10-12-25(36-2)13-11-24/h4-16,21H,17-20H2,1-3H3
InChIKeyYSJKCTUVPAZMCG-UHFFFAOYSA-N
MW521.61 g/mol
LogP6.13
Rot. Bonds5

About methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate

methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate (PubChem CID 18316928) has the molecular formula C33H31NO5 and a molecular weight of 521.61 g/mol. Its IUPAC name is methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate
PubChem CID18316928
Molecular FormulaC33H31NO5
Molecular Weight521.61 g/mol
Exact Mass521.22
IUPAC Namemethyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate
SMILESCOC(=O)c1c(N2CCOCC2)c2c(c3cc(C)ccc13)OC(c1ccccc1)(c1ccc(OC)cc1)C=C2
InChIInChI=1S/C33H31NO5/c1-22-9-14-26-28(21-22)31-27(30(29(26)32(35)37-3)34-17-19-38-20-18-34)15-16-33(39-31,23-7-5-4-6-8-23)24-10-12-25(36-2)13-11-24/h4-16,21H,17-20H2,1-3H3
InChIKeyYSJKCTUVPAZMCG-UHFFFAOYSA-N
XLogP6.13
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate?
The IUPAC name of methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate (CID 18316928) is methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate.
What is the SMILES notation for methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate?
The canonical SMILES for methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate is COC(=O)c1c(N2CCOCC2)c2c(c3cc(C)ccc13)OC(c1ccccc1)(c1ccc(OC)cc1)C=C2.
What is the InChIKey of methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate?
The InChIKey is YSJKCTUVPAZMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO5/c1-22-9-14-26-28(21-22)31-27(30(29(26)32(35)37-3)34-17-19-38-20-18-34)15-16-33(39-31,23-7-5-4-6-8-23)24-10-12-25(36-2)13-11-24/h4-16,21H,17-20H2,1-3H3.
What are the key properties of methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate?
methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate has a molecular weight of 521.61 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate is sourced from PubChem (CID 18316928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).