2-(diethoxymethyl)-1,2,3,4-tetrahydrochrysene;furan

C27H30O3 — CID 174893239

IUPAC2-(diethoxymethyl)-1,2,3,4-tetrahydrochrysene;furan
SMILESCCOC(OCC)C1CCc2c(ccc3c2ccc2ccccc23)C1.c1ccoc1
InChIInChI=1S/C23H26O2.C4H4O/c1-3-24-23(25-4-2)18-11-12-20-17(15-18)10-14-21-19-8-6-5-7-16(19)9-13-22(20)21;1-2-4-5-3-1/h5-10,13-14,18,23H,3-4,11-12,15H2,1-2H3;1-4H
InChIKeyGVHLPGYPNZHASQ-UHFFFAOYSA-N
MW402.53 g/mol
LogP6.78
Rot. Bonds5

About 2-(diethoxymethyl)-1,2,3,4-tetrahydrochrysene;furan

2-(diethoxymethyl)-1,2,3,4-tetrahydrochrysene;furan (PubChem CID 174893239) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2-(diethoxymethyl)-1,2,3,4-tetrahydrochrysene;furan.

Molecular Properties

Compound Name2-(diethoxymethyl)-1,2,3,4-tetrahydrochrysene;furan
PubChem CID174893239
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name2-(diethoxymethyl)-1,2,3,4-tetrahydrochrysene;furan
SMILESCCOC(OCC)C1CCc2c(ccc3c2ccc2ccccc23)C1.c1ccoc1
InChIInChI=1S/C23H26O2.C4H4O/c1-3-24-23(25-4-2)18-11-12-20-17(15-18)10-14-21-19-8-6-5-7-16(19)9-13-22(20)21;1-2-4-5-3-1/h5-10,13-14,18,23H,3-4,11-12,15H2,1-2H3;1-4H
InChIKeyGVHLPGYPNZHASQ-UHFFFAOYSA-N
XLogP6.78
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

furan;2-methyl-1,2,3,4-tetrahydrochrysene
CID 174285203
sodium;furan;hydride;1,2,3,4-tetrahydrochrysene
CID 174855997
furan;1,2,3,4-tetrahydrochrysene;zirconium(4+);tetrachloride
CID 174556475
furan;1,2,3,4-tetrahydrochrysene-3-carbonitrile
CID 174853347
2-(1-bromopropan-2-yloxy)-1,2,3,4-tetrahydrochrysene
CID 174838792
chrysene;furan
CID 175516066
2-phenyl-1,2,3,4-tetrahydrochrysene
CID 174844260
2-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene
CID 174535991
dichloro(oxido)sulfanium;furan;1,2,3,4-tetrahydrochrysene
CID 174892720
2-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine
CID 174258210
1-butyl-1,2,3,4-tetrahydrochrysene;furan
CID 174895423
2-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine
CID 174836526

Frequently Asked Questions

What is the IUPAC name of 2-(diethoxymethyl)-1,2,3,4-tetrahydrochrysene;furan?
The IUPAC name of 2-(diethoxymethyl)-1,2,3,4-tetrahydrochrysene;furan (CID 174893239) is 2-(diethoxymethyl)-1,2,3,4-tetrahydrochrysene;furan.
What is the SMILES notation for 2-(diethoxymethyl)-1,2,3,4-tetrahydrochrysene;furan?
The canonical SMILES for 2-(diethoxymethyl)-1,2,3,4-tetrahydrochrysene;furan is CCOC(OCC)C1CCc2c(ccc3c2ccc2ccccc23)C1.c1ccoc1.
What is the InChIKey of 2-(diethoxymethyl)-1,2,3,4-tetrahydrochrysene;furan?
The InChIKey is GVHLPGYPNZHASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O2.C4H4O/c1-3-24-23(25-4-2)18-11-12-20-17(15-18)10-14-21-19-8-6-5-7-16(19)9-13-22(20)21;1-2-4-5-3-1/h5-10,13-14,18,23H,3-4,11-12,15H2,1-2H3;1-4H.
What are the key properties of 2-(diethoxymethyl)-1,2,3,4-tetrahydrochrysene;furan?
2-(diethoxymethyl)-1,2,3,4-tetrahydrochrysene;furan has a molecular weight of 402.53 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxymethyl)-1,2,3,4-tetrahydrochrysene;furan is sourced from PubChem (CID 174893239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).