1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene

C27H26O2 — CID 174864726

IUPAC1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
SMILESCOc1cccc2c1c(OC)cc1c3c(ccc12)C(Cc1ccccc1)CCC3
InChIInChI=1S/C27H26O2/c1-28-25-13-7-12-23-22-15-14-20-19(16-18-8-4-3-5-9-18)10-6-11-21(20)24(22)17-26(29-2)27(23)25/h3-5,7-9,12-15,17,19H,6,10-11,16H2,1-2H3
InChIKeyRTPBNLQGPOCNJW-UHFFFAOYSA-N
MW382.50 g/mol
LogP6.67
Rot. Bonds4

About 1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene

1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene (PubChem CID 174864726) has the molecular formula C27H26O2 and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
PubChem CID174864726
Molecular FormulaC27H26O2
Molecular Weight382.50 g/mol
Exact Mass382.19
IUPAC Name1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
SMILESCOc1cccc2c1c(OC)cc1c3c(ccc12)C(Cc1ccccc1)CCC3
InChIInChI=1S/C27H26O2/c1-28-25-13-7-12-23-22-15-14-20-19(16-18-8-4-3-5-9-18)10-6-11-21(20)24(22)17-26(29-2)27(23)25/h3-5,7-9,12-15,17,19H,6,10-11,16H2,1-2H3
InChIKeyRTPBNLQGPOCNJW-UHFFFAOYSA-N
XLogP6.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene?
The IUPAC name of 1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene (CID 174864726) is 1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene is COc1cccc2c1c(OC)cc1c3c(ccc12)C(Cc1ccccc1)CCC3.
What is the InChIKey of 1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene?
The InChIKey is RTPBNLQGPOCNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O2/c1-28-25-13-7-12-23-22-15-14-20-19(16-18-8-4-3-5-9-18)10-6-11-21(20)24(22)17-26(29-2)27(23)25/h3-5,7-9,12-15,17,19H,6,10-11,16H2,1-2H3.
What are the key properties of 1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene?
1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene has a molecular weight of 382.50 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174864726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).