methyl 8-methoxy-2-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)benzo[h]chromene-5-carboxylate

C33H31NO6 — CID 142000325

IUPACmethyl 8-methoxy-2-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)benzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1cc2cc(OC)ccc2c2c1C=CC(c1ccc(OC)cc1)(c1ccc(N3CCOCC3)cc1)O2
InChIInChI=1S/C33H31NO6/c1-36-26-10-6-24(7-11-26)33(23-4-8-25(9-5-23)34-16-18-39-19-17-34)15-14-29-30(32(35)38-3)21-22-20-27(37-2)12-13-28(22)31(29)40-33/h4-15,20-21H,16-19H2,1-3H3
InChIKeyAWMIVQOLVZDCNV-UHFFFAOYSA-N
MW537.61 g/mol
LogP5.83
Rot. Bonds6

About methyl 8-methoxy-2-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)benzo[h]chromene-5-carboxylate

methyl 8-methoxy-2-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)benzo[h]chromene-5-carboxylate (PubChem CID 142000325) has the molecular formula C33H31NO6 and a molecular weight of 537.61 g/mol. Its IUPAC name is methyl 8-methoxy-2-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)benzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Namemethyl 8-methoxy-2-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)benzo[h]chromene-5-carboxylate
PubChem CID142000325
Molecular FormulaC33H31NO6
Molecular Weight537.61 g/mol
Exact Mass537.22
IUPAC Namemethyl 8-methoxy-2-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)benzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1cc2cc(OC)ccc2c2c1C=CC(c1ccc(OC)cc1)(c1ccc(N3CCOCC3)cc1)O2
InChIInChI=1S/C33H31NO6/c1-36-26-10-6-24(7-11-26)33(23-4-8-25(9-5-23)34-16-18-39-19-17-34)15-14-29-30(32(35)38-3)21-22-20-27(37-2)12-13-28(22)31(29)40-33/h4-15,20-21H,16-19H2,1-3H3
InChIKeyAWMIVQOLVZDCNV-UHFFFAOYSA-N
XLogP5.83
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(4-methoxyphenyl)-9-morpholin-4-ylbenzo[h]chromene-5-carboxylic acid
CID 70233183
methyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-8-[(4-phenylphenyl)carbamoyl]benzo[h]chromene-5-carboxylate
CID 66995549
methyl 9-(dimethylamino)-2-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
CID 21076405
ethane;methyl 8-[4-(4-methylphenyl)phenyl]-2-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
CID 143661435
methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate
CID 18316928
methyl 7,8-dimethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
CID 69440282
4-[4-[9-methoxy-2-(4-morpholin-4-ylphenyl)benzo[h]chromen-2-yl]phenyl]morpholine
CID 22624741
methyl 2,2-bis(4-methoxyphenyl)-7-methylbenzo[h]chromene-5-carboxylate
CID 142000328
methyl 7-methoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
CID 70189268
4-[4-[18-isocyano-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine
CID 168851616
4-[4-[10-methoxy-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl]phenyl]morpholine
CID 122381778
4-[4-(4,18-dimethoxy-21,21-dimethyl-10-phenyl-9-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaen-10-yl)phenyl]morpholine
CID 12994773

Frequently Asked Questions

What is the IUPAC name of methyl 8-methoxy-2-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)benzo[h]chromene-5-carboxylate?
The IUPAC name of methyl 8-methoxy-2-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)benzo[h]chromene-5-carboxylate (CID 142000325) is methyl 8-methoxy-2-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)benzo[h]chromene-5-carboxylate.
What is the SMILES notation for methyl 8-methoxy-2-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)benzo[h]chromene-5-carboxylate?
The canonical SMILES for methyl 8-methoxy-2-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)benzo[h]chromene-5-carboxylate is COC(=O)c1cc2cc(OC)ccc2c2c1C=CC(c1ccc(OC)cc1)(c1ccc(N3CCOCC3)cc1)O2.
What is the InChIKey of methyl 8-methoxy-2-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)benzo[h]chromene-5-carboxylate?
The InChIKey is AWMIVQOLVZDCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO6/c1-36-26-10-6-24(7-11-26)33(23-4-8-25(9-5-23)34-16-18-39-19-17-34)15-14-29-30(32(35)38-3)21-22-20-27(37-2)12-13-28(22)31(29)40-33/h4-15,20-21H,16-19H2,1-3H3.
What are the key properties of methyl 8-methoxy-2-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)benzo[h]chromene-5-carboxylate?
methyl 8-methoxy-2-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)benzo[h]chromene-5-carboxylate has a molecular weight of 537.61 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methoxy-2-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)benzo[h]chromene-5-carboxylate is sourced from PubChem (CID 142000325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).