1-[2-[2-[2-(3,5-dimethoxyphenyl)phenyl]ethynyl]phenyl]-3,5-dimethoxybenzene

C30H26O4 — CID 23727303

IUPAC1-[2-[2-[2-(3,5-dimethoxyphenyl)phenyl]ethynyl]phenyl]-3,5-dimethoxybenzene
SMILESCOc1cc(OC)cc(-c2ccccc2C#Cc2ccccc2-c2cc(OC)cc(OC)c2)c1
InChIInChI=1S/C30H26O4/c1-31-25-15-23(16-26(19-25)32-2)29-11-7-5-9-21(29)13-14-22-10-6-8-12-30(22)24-17-27(33-3)20-28(18-24)34-4/h5-12,15-20H,1-4H3
InChIKeyIBZJCMLCKIEIQX-UHFFFAOYSA-N
MW450.53 g/mol
LogP6.45
Rot. Bonds6

About 1-[2-[2-[2-(3,5-dimethoxyphenyl)phenyl]ethynyl]phenyl]-3,5-dimethoxybenzene

1-[2-[2-[2-(3,5-dimethoxyphenyl)phenyl]ethynyl]phenyl]-3,5-dimethoxybenzene (PubChem CID 23727303) has the molecular formula C30H26O4 and a molecular weight of 450.53 g/mol. Its IUPAC name is 1-[2-[2-[2-(3,5-dimethoxyphenyl)phenyl]ethynyl]phenyl]-3,5-dimethoxybenzene.

Molecular Properties

Compound Name1-[2-[2-[2-(3,5-dimethoxyphenyl)phenyl]ethynyl]phenyl]-3,5-dimethoxybenzene
PubChem CID23727303
Molecular FormulaC30H26O4
Molecular Weight450.53 g/mol
Exact Mass450.18
IUPAC Name1-[2-[2-[2-(3,5-dimethoxyphenyl)phenyl]ethynyl]phenyl]-3,5-dimethoxybenzene
SMILESCOc1cc(OC)cc(-c2ccccc2C#Cc2ccccc2-c2cc(OC)cc(OC)c2)c1
InChIInChI=1S/C30H26O4/c1-31-25-15-23(16-26(19-25)32-2)29-11-7-5-9-21(29)13-14-22-10-6-8-12-30(22)24-17-27(33-3)20-28(18-24)34-4/h5-12,15-20H,1-4H3
InChIKeyIBZJCMLCKIEIQX-UHFFFAOYSA-N
XLogP6.45
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethoxy-5-[2-(2-phenylselanylethynyl)phenyl]benzene
CID 71605437
1,3-dimethoxy-5-(2-methylphenyl)benzene
CID 86038743
1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene
CID 170457008
1,3-dimethoxy-5-phenylbenzene
CID 11469945
1,4-bis(3,5-dimethoxyphenyl)-2,3,5,6-tetraphenylbenzene
CID 102293642
3-(2-fluorophenyl)-5-methoxybenzonitrile
CID 172989949
1-(3,5-dimethoxyphenyl)-9H-fluorene
CID 152594732
9,10-bis(3,5-dimethoxyphenyl)anthracene
CID 11961931
1-[4-(3,5-dimethoxyphenyl)phenyl]-3,5-dimethoxybenzene
CID 139197183
1-ethynyl-4-methoxy-2-phenylbenzene
CID 101442294
1-[3,5-bis[3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulene
CID 101271454
3-(2-chlorophenyl)-5-methoxyphenol
CID 53220809

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(3,5-dimethoxyphenyl)phenyl]ethynyl]phenyl]-3,5-dimethoxybenzene?
The IUPAC name of 1-[2-[2-[2-(3,5-dimethoxyphenyl)phenyl]ethynyl]phenyl]-3,5-dimethoxybenzene (CID 23727303) is 1-[2-[2-[2-(3,5-dimethoxyphenyl)phenyl]ethynyl]phenyl]-3,5-dimethoxybenzene.
What is the SMILES notation for 1-[2-[2-[2-(3,5-dimethoxyphenyl)phenyl]ethynyl]phenyl]-3,5-dimethoxybenzene?
The canonical SMILES for 1-[2-[2-[2-(3,5-dimethoxyphenyl)phenyl]ethynyl]phenyl]-3,5-dimethoxybenzene is COc1cc(OC)cc(-c2ccccc2C#Cc2ccccc2-c2cc(OC)cc(OC)c2)c1.
What is the InChIKey of 1-[2-[2-[2-(3,5-dimethoxyphenyl)phenyl]ethynyl]phenyl]-3,5-dimethoxybenzene?
The InChIKey is IBZJCMLCKIEIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O4/c1-31-25-15-23(16-26(19-25)32-2)29-11-7-5-9-21(29)13-14-22-10-6-8-12-30(22)24-17-27(33-3)20-28(18-24)34-4/h5-12,15-20H,1-4H3.
What are the key properties of 1-[2-[2-[2-(3,5-dimethoxyphenyl)phenyl]ethynyl]phenyl]-3,5-dimethoxybenzene?
1-[2-[2-[2-(3,5-dimethoxyphenyl)phenyl]ethynyl]phenyl]-3,5-dimethoxybenzene has a molecular weight of 450.53 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(3,5-dimethoxyphenyl)phenyl]ethynyl]phenyl]-3,5-dimethoxybenzene is sourced from PubChem (CID 23727303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).