3-methyl-1-[2-(4-methylphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C23H22O4 — CID 1187308

IUPAC3-methyl-1-[2-(4-methylphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCc1ccc(C(=O)COc2cc(C)cc3oc(=O)c4c(c23)CCCC4)cc1
InChIInChI=1S/C23H22O4/c1-14-7-9-16(10-8-14)19(24)13-26-20-11-15(2)12-21-22(20)17-5-3-4-6-18(17)23(25)27-21/h7-12H,3-6,13H2,1-2H3
InChIKeyITAKQPPOAJYVAG-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.55
Rot. Bonds4

About 3-methyl-1-[2-(4-methylphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-methyl-1-[2-(4-methylphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 1187308) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-methyl-1-[2-(4-methylphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-methyl-1-[2-(4-methylphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID1187308
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name3-methyl-1-[2-(4-methylphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCc1ccc(C(=O)COc2cc(C)cc3oc(=O)c4c(c23)CCCC4)cc1
InChIInChI=1S/C23H22O4/c1-14-7-9-16(10-8-14)19(24)13-26-20-11-15(2)12-21-22(20)17-5-3-4-6-18(17)23(25)27-21/h7-12H,3-6,13H2,1-2H3
InChIKeyITAKQPPOAJYVAG-UHFFFAOYSA-N
XLogP4.55
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-methoxyphenyl)-2-oxoethoxy]-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 4914746
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-[(4-methylphenyl)methyl]acetamide
CID 3724496
1-ethoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 701957
5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 3710659
9-[2-(1-adamantyl)-2-oxoethoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 4245262
7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 777549
2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 4974144
5-methyl-4-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxymethyl]furan-2-carboxylic acid
CID 1312855
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,4,5-trichlorophenyl)acetamide
CID 3833014
2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]benzamide
CID 4893603
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetamide
CID 11904745
(2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 6351933

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(4-methylphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-methyl-1-[2-(4-methylphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 1187308) is 3-methyl-1-[2-(4-methylphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-methyl-1-[2-(4-methylphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-methyl-1-[2-(4-methylphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is Cc1ccc(C(=O)COc2cc(C)cc3oc(=O)c4c(c23)CCCC4)cc1.
What is the InChIKey of 3-methyl-1-[2-(4-methylphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is ITAKQPPOAJYVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4/c1-14-7-9-16(10-8-14)19(24)13-26-20-11-15(2)12-21-22(20)17-5-3-4-6-18(17)23(25)27-21/h7-12H,3-6,13H2,1-2H3.
What are the key properties of 3-methyl-1-[2-(4-methylphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-methyl-1-[2-(4-methylphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 362.43 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(4-methylphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 1187308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).