1-ethyl-6,7-dimethoxy-1-methyl-3-(4-propoxyphenyl)isochromene

C23H28O4 — CID 132777790

IUPAC1-ethyl-6,7-dimethoxy-1-methyl-3-(4-propoxyphenyl)isochromene
SMILESCCCOc1ccc(C2=Cc3cc(OC)c(OC)cc3C(C)(CC)O2)cc1
InChIInChI=1S/C23H28O4/c1-6-12-26-18-10-8-16(9-11-18)20-13-17-14-21(24-4)22(25-5)15-19(17)23(3,7-2)27-20/h8-11,13-15H,6-7,12H2,1-5H3
InChIKeyCHQACZOAEHCGNM-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.65
Rot. Bonds7

About 1-ethyl-6,7-dimethoxy-1-methyl-3-(4-propoxyphenyl)isochromene

1-ethyl-6,7-dimethoxy-1-methyl-3-(4-propoxyphenyl)isochromene (PubChem CID 132777790) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 1-ethyl-6,7-dimethoxy-1-methyl-3-(4-propoxyphenyl)isochromene.

Molecular Properties

Compound Name1-ethyl-6,7-dimethoxy-1-methyl-3-(4-propoxyphenyl)isochromene
PubChem CID132777790
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name1-ethyl-6,7-dimethoxy-1-methyl-3-(4-propoxyphenyl)isochromene
SMILESCCCOc1ccc(C2=Cc3cc(OC)c(OC)cc3C(C)(CC)O2)cc1
InChIInChI=1S/C23H28O4/c1-6-12-26-18-10-8-16(9-11-18)20-13-17-14-21(24-4)22(25-5)15-19(17)23(3,7-2)27-20/h8-11,13-15H,6-7,12H2,1-5H3
InChIKeyCHQACZOAEHCGNM-UHFFFAOYSA-N
XLogP5.65
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisochromen-1-yl]acetic acid
CID 15548266
3-(3,4-diethoxyphenyl)-6,7-dimethoxy-1-methyl-1-phenylisochromene
CID 132779363
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-propylisochromene-1-carbonitrile
CID 132765956
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 2054878
lithium;(2,6-dimethoxyphenyl)-(4-propoxyphenyl)phosphanylmethanone;hydride
CID 173245012
N-[(3-methoxy-4-propoxyphenyl)methyl]-4-propoxybenzamide
CID 54777018
1-[2-methoxy-5-(4-propoxyphenyl)phenyl]-N-methylmethanamine
CID 62797291
(4-propoxyphenyl)-[4-[4-[4-[(4-propoxyphenyl)diazenyl]phenyl]phenyl]phenyl]diazene
CID 139387262
(2,6-dimethoxyphenyl)-(2,4-dipropoxyphenyl)phosphanylmethanone
CID 18514543
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methyl]benzamide
CID 54776997
(4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 170458914

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,7-dimethoxy-1-methyl-3-(4-propoxyphenyl)isochromene?
The IUPAC name of 1-ethyl-6,7-dimethoxy-1-methyl-3-(4-propoxyphenyl)isochromene (CID 132777790) is 1-ethyl-6,7-dimethoxy-1-methyl-3-(4-propoxyphenyl)isochromene.
What is the SMILES notation for 1-ethyl-6,7-dimethoxy-1-methyl-3-(4-propoxyphenyl)isochromene?
The canonical SMILES for 1-ethyl-6,7-dimethoxy-1-methyl-3-(4-propoxyphenyl)isochromene is CCCOc1ccc(C2=Cc3cc(OC)c(OC)cc3C(C)(CC)O2)cc1.
What is the InChIKey of 1-ethyl-6,7-dimethoxy-1-methyl-3-(4-propoxyphenyl)isochromene?
The InChIKey is CHQACZOAEHCGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-6-12-26-18-10-8-16(9-11-18)20-13-17-14-21(24-4)22(25-5)15-19(17)23(3,7-2)27-20/h8-11,13-15H,6-7,12H2,1-5H3.
What are the key properties of 1-ethyl-6,7-dimethoxy-1-methyl-3-(4-propoxyphenyl)isochromene?
1-ethyl-6,7-dimethoxy-1-methyl-3-(4-propoxyphenyl)isochromene has a molecular weight of 368.47 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,7-dimethoxy-1-methyl-3-(4-propoxyphenyl)isochromene is sourced from PubChem (CID 132777790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).