1-methoxy-4-(3,3,5-trimethyl-2-phenylcyclopenta-1,4-dien-1-yl)benzene

C21H22O — CID 10017114

IUPAC1-methoxy-4-(3,3,5-trimethyl-2-phenylcyclopenta-1,4-dien-1-yl)benzene
SMILESCOc1ccc(C2=C(c3ccccc3)C(C)(C)C=C2C)cc1
InChIInChI=1S/C21H22O/c1-15-14-21(2,3)20(17-8-6-5-7-9-17)19(15)16-10-12-18(22-4)13-11-16/h5-14H,1-4H3
InChIKeyDHTFMJUMHBVMPS-UHFFFAOYSA-N
MW290.41 g/mol
LogP5.59
Rot. Bonds3

About 1-methoxy-4-(3,3,5-trimethyl-2-phenylcyclopenta-1,4-dien-1-yl)benzene

1-methoxy-4-(3,3,5-trimethyl-2-phenylcyclopenta-1,4-dien-1-yl)benzene (PubChem CID 10017114) has the molecular formula C21H22O and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-methoxy-4-(3,3,5-trimethyl-2-phenylcyclopenta-1,4-dien-1-yl)benzene.

Molecular Properties

Compound Name1-methoxy-4-(3,3,5-trimethyl-2-phenylcyclopenta-1,4-dien-1-yl)benzene
PubChem CID10017114
Molecular FormulaC21H22O
Molecular Weight290.41 g/mol
Exact Mass290.17
IUPAC Name1-methoxy-4-(3,3,5-trimethyl-2-phenylcyclopenta-1,4-dien-1-yl)benzene
SMILESCOc1ccc(C2=C(c3ccccc3)C(C)(C)C=C2C)cc1
InChIInChI=1S/C21H22O/c1-15-14-21(2,3)20(17-8-6-5-7-9-17)19(15)16-10-12-18(22-4)13-11-16/h5-14H,1-4H3
InChIKeyDHTFMJUMHBVMPS-UHFFFAOYSA-N
XLogP5.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methane;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene
CID 160612603
1-methoxy-4-phenylbenzene;methyloxidanium
CID 144616924
3-[4-[2,4-bis(4-methoxyphenyl)-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-2,5-bis(4-methoxyphenyl)-4-phenylcyclopenta-2,4-dien-1-one
CID 70843008
1-methoxy-4-phenylbenzene cyanide
CID 159561637
1-[4-(4-methoxyphenyl)phenyl]-3,5-diphenylbenzene
CID 176774050
1-[4-(4-methoxyphenyl)phenyl]-2,4,6-triphenyl-3,5-bis(4-phenylphenyl)benzene
CID 138981847
1-[3-bromo-2-(4-methoxyphenyl)-3-phenylcyclopropen-1-yl]-4-methoxybenzene
CID 134870119
1-methoxy-4-phenylbenzene;4-(4-methoxyphenyl)phenol
CID 69347648
sulfanium;fluoroform;1-methoxy-4-(4-phenylphenyl)benzene
CID 162208171
5-(4-methoxyphenyl)-6-phenyl-1H-pyrimidine-2,4-dione
CID 10308352
3,4-bis(4-methoxyphenyl)-1-phenylmethoxypyrrole-2,5-dione
CID 141397576
N-(4-methoxyphenyl)-4-phenylaniline
CID 57004376

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(3,3,5-trimethyl-2-phenylcyclopenta-1,4-dien-1-yl)benzene?
The IUPAC name of 1-methoxy-4-(3,3,5-trimethyl-2-phenylcyclopenta-1,4-dien-1-yl)benzene (CID 10017114) is 1-methoxy-4-(3,3,5-trimethyl-2-phenylcyclopenta-1,4-dien-1-yl)benzene.
What is the SMILES notation for 1-methoxy-4-(3,3,5-trimethyl-2-phenylcyclopenta-1,4-dien-1-yl)benzene?
The canonical SMILES for 1-methoxy-4-(3,3,5-trimethyl-2-phenylcyclopenta-1,4-dien-1-yl)benzene is COc1ccc(C2=C(c3ccccc3)C(C)(C)C=C2C)cc1.
What is the InChIKey of 1-methoxy-4-(3,3,5-trimethyl-2-phenylcyclopenta-1,4-dien-1-yl)benzene?
The InChIKey is DHTFMJUMHBVMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O/c1-15-14-21(2,3)20(17-8-6-5-7-9-17)19(15)16-10-12-18(22-4)13-11-16/h5-14H,1-4H3.
What are the key properties of 1-methoxy-4-(3,3,5-trimethyl-2-phenylcyclopenta-1,4-dien-1-yl)benzene?
1-methoxy-4-(3,3,5-trimethyl-2-phenylcyclopenta-1,4-dien-1-yl)benzene has a molecular weight of 290.41 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(3,3,5-trimethyl-2-phenylcyclopenta-1,4-dien-1-yl)benzene is sourced from PubChem (CID 10017114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).