methyl 3-(3-methoxy-6-oxoxanthen-9-yl)-9,10-diphenylanthracene-2-carboxylate

C42H28O5 — CID 101145984

IUPACmethyl 3-(3-methoxy-6-oxoxanthen-9-yl)-9,10-diphenylanthracene-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2cc1-c1c2ccc(=O)cc-2oc2cc(OC)ccc12
InChIInChI=1S/C42H28O5/c1-45-28-18-20-32-38(22-28)47-37-21-27(43)17-19-31(37)41(32)35-23-33-34(24-36(35)42(44)46-2)40(26-13-7-4-8-14-26)30-16-10-9-15-29(30)39(33)25-11-5-3-6-12-25/h3-24H,1-2H3
InChIKeyCKBCOWJZKLWYEE-UHFFFAOYSA-N
MW612.68 g/mol
LogP10.00
Rot. Bonds5

About methyl 3-(3-methoxy-6-oxoxanthen-9-yl)-9,10-diphenylanthracene-2-carboxylate

methyl 3-(3-methoxy-6-oxoxanthen-9-yl)-9,10-diphenylanthracene-2-carboxylate (PubChem CID 101145984) has the molecular formula C42H28O5 and a molecular weight of 612.68 g/mol. Its IUPAC name is methyl 3-(3-methoxy-6-oxoxanthen-9-yl)-9,10-diphenylanthracene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-methoxy-6-oxoxanthen-9-yl)-9,10-diphenylanthracene-2-carboxylate
PubChem CID101145984
Molecular FormulaC42H28O5
Molecular Weight612.68 g/mol
Exact Mass612.19
IUPAC Namemethyl 3-(3-methoxy-6-oxoxanthen-9-yl)-9,10-diphenylanthracene-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2cc1-c1c2ccc(=O)cc-2oc2cc(OC)ccc12
InChIInChI=1S/C42H28O5/c1-45-28-18-20-32-38(22-28)47-37-21-27(43)17-19-31(37)41(32)35-23-33-34(24-36(35)42(44)46-2)40(26-13-7-4-8-14-26)30-16-10-9-15-29(30)39(33)25-11-5-3-6-12-25/h3-24H,1-2H3
InChIKeyCKBCOWJZKLWYEE-UHFFFAOYSA-N
XLogP10.00
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.68
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate
CID 101365060
9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one
CID 142046036
2-(3-methoxy-6-oxoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 89165092
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one
CID 126579741
ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 145310419
6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 163631520
2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid
CID 11640420
2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid
CID 132537744
sodium 6-oxo-9-phenylxanthen-3-olate
CID 20719195
4-O-amino 1-O-methyl 2-(3-nitroso-6-oxoxanthen-9-yl)benzene-1,4-dicarboxylate
CID 89490490
prop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate
CID 90395463

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methoxy-6-oxoxanthen-9-yl)-9,10-diphenylanthracene-2-carboxylate?
The IUPAC name of methyl 3-(3-methoxy-6-oxoxanthen-9-yl)-9,10-diphenylanthracene-2-carboxylate (CID 101145984) is methyl 3-(3-methoxy-6-oxoxanthen-9-yl)-9,10-diphenylanthracene-2-carboxylate.
What is the SMILES notation for methyl 3-(3-methoxy-6-oxoxanthen-9-yl)-9,10-diphenylanthracene-2-carboxylate?
The canonical SMILES for methyl 3-(3-methoxy-6-oxoxanthen-9-yl)-9,10-diphenylanthracene-2-carboxylate is COC(=O)c1cc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2cc1-c1c2ccc(=O)cc-2oc2cc(OC)ccc12.
What is the InChIKey of methyl 3-(3-methoxy-6-oxoxanthen-9-yl)-9,10-diphenylanthracene-2-carboxylate?
The InChIKey is CKBCOWJZKLWYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28O5/c1-45-28-18-20-32-38(22-28)47-37-21-27(43)17-19-31(37)41(32)35-23-33-34(24-36(35)42(44)46-2)40(26-13-7-4-8-14-26)30-16-10-9-15-29(30)39(33)25-11-5-3-6-12-25/h3-24H,1-2H3.
What are the key properties of methyl 3-(3-methoxy-6-oxoxanthen-9-yl)-9,10-diphenylanthracene-2-carboxylate?
methyl 3-(3-methoxy-6-oxoxanthen-9-yl)-9,10-diphenylanthracene-2-carboxylate has a molecular weight of 612.68 g/mol, XLogP of 10.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methoxy-6-oxoxanthen-9-yl)-9,10-diphenylanthracene-2-carboxylate is sourced from PubChem (CID 101145984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).