2-(3-methoxy-6-oxoxanthen-9-yl)-5-methylcyclohexa-2,4-diene-1-carboxylate

C22H17O5- — CID 59103456

IUPAC2-(3-methoxy-6-oxoxanthen-9-yl)-5-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCOc1ccc2c(C3=CC=C(C)CC3C(=O)[O-])c3ccc(=O)cc-3oc2c1
InChIInChI=1S/C22H18O5/c1-12-3-6-15(18(9-12)22(24)25)21-16-7-4-13(23)10-19(16)27-20-11-14(26-2)5-8-17(20)21/h3-8,10-11,18H,9H2,1-2H3,(H,24,25)/p-1
InChIKeyHKKDIFIZFXTVTL-UHFFFAOYSA-M
MW361.37 g/mol
LogP3.01
Rot. Bonds3

About 2-(3-methoxy-6-oxoxanthen-9-yl)-5-methylcyclohexa-2,4-diene-1-carboxylate

2-(3-methoxy-6-oxoxanthen-9-yl)-5-methylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 59103456) has the molecular formula C22H17O5- and a molecular weight of 361.37 g/mol. Its IUPAC name is 2-(3-methoxy-6-oxoxanthen-9-yl)-5-methylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name2-(3-methoxy-6-oxoxanthen-9-yl)-5-methylcyclohexa-2,4-diene-1-carboxylate
PubChem CID59103456
Molecular FormulaC22H17O5-
Molecular Weight361.37 g/mol
Exact Mass361.11
IUPAC Name2-(3-methoxy-6-oxoxanthen-9-yl)-5-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCOc1ccc2c(C3=CC=C(C)CC3C(=O)[O-])c3ccc(=O)cc-3oc2c1
InChIInChI=1S/C22H18O5/c1-12-3-6-15(18(9-12)22(24)25)21-16-7-4-13(23)10-19(16)27-20-11-14(26-2)5-8-17(20)21/h3-8,10-11,18H,9H2,1-2H3,(H,24,25)/p-1
InChIKeyHKKDIFIZFXTVTL-UHFFFAOYSA-M
XLogP3.01
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 53.01
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-(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
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
methyl 3-(3-methoxy-6-oxoxanthen-9-yl)-9,10-diphenylanthracene-2-carboxylate
CID 101145984
4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid
CID 102222982
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]cyclohexa-2,4-diene-1-carboxylate
CID 164766006
[hydroxy-[hydroxy-[hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl] [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] hydrogen phosphate
CID 158118124
ethane;(9-methyl-6-oxoxanthen-3-yl) hypoiodite
CID 142848425
diethyl [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] phosphate;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one;iodo(trimethyl)silane;[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] dihydrogen phosphate
CID 161214543
9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate
CID 101365060

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-6-oxoxanthen-9-yl)-5-methylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of 2-(3-methoxy-6-oxoxanthen-9-yl)-5-methylcyclohexa-2,4-diene-1-carboxylate (CID 59103456) is 2-(3-methoxy-6-oxoxanthen-9-yl)-5-methylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for 2-(3-methoxy-6-oxoxanthen-9-yl)-5-methylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for 2-(3-methoxy-6-oxoxanthen-9-yl)-5-methylcyclohexa-2,4-diene-1-carboxylate is COc1ccc2c(C3=CC=C(C)CC3C(=O)[O-])c3ccc(=O)cc-3oc2c1.
What is the InChIKey of 2-(3-methoxy-6-oxoxanthen-9-yl)-5-methylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is HKKDIFIZFXTVTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18O5/c1-12-3-6-15(18(9-12)22(24)25)21-16-7-4-13(23)10-19(16)27-20-11-14(26-2)5-8-17(20)21/h3-8,10-11,18H,9H2,1-2H3,(H,24,25)/p-1.
What are the key properties of 2-(3-methoxy-6-oxoxanthen-9-yl)-5-methylcyclohexa-2,4-diene-1-carboxylate?
2-(3-methoxy-6-oxoxanthen-9-yl)-5-methylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 361.37 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-6-oxoxanthen-9-yl)-5-methylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 59103456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).