1-[2-(3,4-dimethoxy-2-methylphenyl)-5-methylphenyl]prop-2-en-1-one;5,13,14,15-tetramethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-8-one

C38H40O4 — CID 159655476

IUPAC1-[2-(3,4-dimethoxy-2-methylphenyl)-5-methylphenyl]prop-2-en-1-one;5,13,14,15-tetramethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-8-one
SMILESC=CC(=O)c1cc(C)ccc1-c1ccc(OC)c(OC)c1C.Cc1ccc2c(c1)C(=O)CCc1cc(C)c(C)c(C)c1-2
InChIInChI=1S/C19H20O3.C19H20O/c1-6-17(20)16-11-12(2)7-8-15(16)14-9-10-18(21-4)19(22-5)13(14)3;1-11-5-7-16-17(9-11)18(20)8-6-15-10-12(2)13(3)14(4)19(15)16/h6-11H,1H2,2-5H3;5,7,9-10H,6,8H2,1-4H3
InChIKeyMSCQTUGLPMVMSA-UHFFFAOYSA-N
MW560.73 g/mol
LogP9.07
Rot. Bonds5

About 1-[2-(3,4-dimethoxy-2-methylphenyl)-5-methylphenyl]prop-2-en-1-one;5,13,14,15-tetramethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-8-one

1-[2-(3,4-dimethoxy-2-methylphenyl)-5-methylphenyl]prop-2-en-1-one;5,13,14,15-tetramethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-8-one (PubChem CID 159655476) has the molecular formula C38H40O4 and a molecular weight of 560.73 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxy-2-methylphenyl)-5-methylphenyl]prop-2-en-1-one;5,13,14,15-tetramethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-8-one.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxy-2-methylphenyl)-5-methylphenyl]prop-2-en-1-one;5,13,14,15-tetramethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-8-one
PubChem CID159655476
Molecular FormulaC38H40O4
Molecular Weight560.73 g/mol
Exact Mass560.29
IUPAC Name1-[2-(3,4-dimethoxy-2-methylphenyl)-5-methylphenyl]prop-2-en-1-one;5,13,14,15-tetramethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-8-one
SMILESC=CC(=O)c1cc(C)ccc1-c1ccc(OC)c(OC)c1C.Cc1ccc2c(c1)C(=O)CCc1cc(C)c(C)c(C)c1-2
InChIInChI=1S/C19H20O3.C19H20O/c1-6-17(20)16-11-12(2)7-8-15(16)14-9-10-18(21-4)19(22-5)13(14)3;1-11-5-7-16-17(9-11)18(20)8-6-15-10-12(2)13(3)14(4)19(15)16/h6-11H,1H2,2-5H3;5,7,9-10H,6,8H2,1-4H3
InChIKeyMSCQTUGLPMVMSA-UHFFFAOYSA-N
XLogP9.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.73
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-(3,4-dimethoxy-2-methylphenyl)-5-methylphenyl]prop-2-en-1-one;5,13,14,15-tetramethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-8-one with MolForge

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Related Compounds

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CID 159169687
1-[2-(2,3,4-trimethoxyphenyl)phenyl]prop-2-en-1-one
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[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] acetate
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6,7-dimethoxy-2,3-dihydroinden-1-one
CID 15292475
4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid
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1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 12610098
1-(2-hydroxy-3-methoxy-6-methylphenyl)prop-2-en-1-one
CID 606040
1,2,3-trimethoxy-4-(2,4,6-trimethylphenyl)benzene
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1,2,3-trimethoxy-10-methylsulfinyl-5,6-dihydrobenzo[a]heptalene-7,9-dione
CID 11749564
methyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate
CID 67467714
5-[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]-2,3-dihydroinden-1-one
CID 54577161
6-methyl-1-(3,4,5-trimethoxybenzoyl)-2,3-dihydroquinolin-4-one
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxy-2-methylphenyl)-5-methylphenyl]prop-2-en-1-one;5,13,14,15-tetramethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-8-one?
The IUPAC name of 1-[2-(3,4-dimethoxy-2-methylphenyl)-5-methylphenyl]prop-2-en-1-one;5,13,14,15-tetramethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-8-one (CID 159655476) is 1-[2-(3,4-dimethoxy-2-methylphenyl)-5-methylphenyl]prop-2-en-1-one;5,13,14,15-tetramethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-8-one.
What is the SMILES notation for 1-[2-(3,4-dimethoxy-2-methylphenyl)-5-methylphenyl]prop-2-en-1-one;5,13,14,15-tetramethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-8-one?
The canonical SMILES for 1-[2-(3,4-dimethoxy-2-methylphenyl)-5-methylphenyl]prop-2-en-1-one;5,13,14,15-tetramethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-8-one is C=CC(=O)c1cc(C)ccc1-c1ccc(OC)c(OC)c1C.Cc1ccc2c(c1)C(=O)CCc1cc(C)c(C)c(C)c1-2.
What is the InChIKey of 1-[2-(3,4-dimethoxy-2-methylphenyl)-5-methylphenyl]prop-2-en-1-one;5,13,14,15-tetramethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-8-one?
The InChIKey is MSCQTUGLPMVMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3.C19H20O/c1-6-17(20)16-11-12(2)7-8-15(16)14-9-10-18(21-4)19(22-5)13(14)3;1-11-5-7-16-17(9-11)18(20)8-6-15-10-12(2)13(3)14(4)19(15)16/h6-11H,1H2,2-5H3;5,7,9-10H,6,8H2,1-4H3.
What are the key properties of 1-[2-(3,4-dimethoxy-2-methylphenyl)-5-methylphenyl]prop-2-en-1-one;5,13,14,15-tetramethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-8-one?
1-[2-(3,4-dimethoxy-2-methylphenyl)-5-methylphenyl]prop-2-en-1-one;5,13,14,15-tetramethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-8-one has a molecular weight of 560.73 g/mol, XLogP of 9.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxy-2-methylphenyl)-5-methylphenyl]prop-2-en-1-one;5,13,14,15-tetramethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-8-one is sourced from PubChem (CID 159655476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).