1-[3-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)phenyl]-3-methoxy-2-methylbenzene

C22H24O3 — CID 123746780

IUPAC1-[3-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)phenyl]-3-methoxy-2-methylbenzene
SMILESCOc1cccc(-c2cccc(C3=CC=CC(OC)C3OC)c2)c1C
InChIInChI=1S/C22H24O3/c1-15-18(10-6-12-20(15)23-2)16-8-5-9-17(14-16)19-11-7-13-21(24-3)22(19)25-4/h5-14,21-22H,1-4H3
InChIKeyPGPWKNQHHOHMSA-UHFFFAOYSA-N
MW336.43 g/mol
LogP4.65
Rot. Bonds5

About 1-[3-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)phenyl]-3-methoxy-2-methylbenzene

1-[3-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)phenyl]-3-methoxy-2-methylbenzene (PubChem CID 123746780) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is 1-[3-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)phenyl]-3-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-[3-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)phenyl]-3-methoxy-2-methylbenzene
PubChem CID123746780
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name1-[3-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)phenyl]-3-methoxy-2-methylbenzene
SMILESCOc1cccc(-c2cccc(C3=CC=CC(OC)C3OC)c2)c1C
InChIInChI=1S/C22H24O3/c1-15-18(10-6-12-20(15)23-2)16-8-5-9-17(14-16)19-11-7-13-21(24-3)22(19)25-4/h5-14,21-22H,1-4H3
InChIKeyPGPWKNQHHOHMSA-UHFFFAOYSA-N
XLogP4.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)phenyl]-3-methoxy-2-methylbenzene?
The IUPAC name of 1-[3-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)phenyl]-3-methoxy-2-methylbenzene (CID 123746780) is 1-[3-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)phenyl]-3-methoxy-2-methylbenzene.
What is the SMILES notation for 1-[3-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)phenyl]-3-methoxy-2-methylbenzene?
The canonical SMILES for 1-[3-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)phenyl]-3-methoxy-2-methylbenzene is COc1cccc(-c2cccc(C3=CC=CC(OC)C3OC)c2)c1C.
What is the InChIKey of 1-[3-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)phenyl]-3-methoxy-2-methylbenzene?
The InChIKey is PGPWKNQHHOHMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3/c1-15-18(10-6-12-20(15)23-2)16-8-5-9-17(14-16)19-11-7-13-21(24-3)22(19)25-4/h5-14,21-22H,1-4H3.
What are the key properties of 1-[3-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)phenyl]-3-methoxy-2-methylbenzene?
1-[3-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)phenyl]-3-methoxy-2-methylbenzene has a molecular weight of 336.43 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5,6-dimethoxycyclohexa-1,3-dien-1-yl)phenyl]-3-methoxy-2-methylbenzene is sourced from PubChem (CID 123746780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).