(2-butoxy-3,4-dihydro-2H-chrysen-1-ylidene)methanone

C23H22O2 — CID 175259121

IUPAC(2-butoxy-3,4-dihydro-2H-chrysen-1-ylidene)methanone
SMILESCCCCOC1CCc2c(ccc3c2ccc2ccccc23)C1=C=O
InChIInChI=1S/C23H22O2/c1-2-3-14-25-23-13-12-20-19-9-8-16-6-4-5-7-17(16)18(19)10-11-21(20)22(23)15-24/h4-11,23H,2-3,12-14H2,1H3
InChIKeyXOUPEKDWOLCLAS-UHFFFAOYSA-N
MW330.43 g/mol
LogP5.34
Rot. Bonds4

About (2-butoxy-3,4-dihydro-2H-chrysen-1-ylidene)methanone

(2-butoxy-3,4-dihydro-2H-chrysen-1-ylidene)methanone (PubChem CID 175259121) has the molecular formula C23H22O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (2-butoxy-3,4-dihydro-2H-chrysen-1-ylidene)methanone.

Molecular Properties

Compound Name(2-butoxy-3,4-dihydro-2H-chrysen-1-ylidene)methanone
PubChem CID175259121
Molecular FormulaC23H22O2
Molecular Weight330.43 g/mol
Exact Mass330.16
IUPAC Name(2-butoxy-3,4-dihydro-2H-chrysen-1-ylidene)methanone
SMILESCCCCOC1CCc2c(ccc3c2ccc2ccccc23)C1=C=O
InChIInChI=1S/C23H22O2/c1-2-3-14-25-23-13-12-20-19-9-8-16-6-4-5-7-17(16)18(19)10-11-21(20)22(23)15-24/h4-11,23H,2-3,12-14H2,1H3
InChIKeyXOUPEKDWOLCLAS-UHFFFAOYSA-N
XLogP5.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3,4-dihydro-2H-phenanthren-1-one;hydrochloride
CID 141017293
dioctyl benzene-1,2-dicarboxylate;1-methyl-1,2,3,4-tetrahydrochrysene
CID 174870253
CID 174744465
CID 174744465
butyl 2-methylprop-2-enoate;1,2,3,4-tetrahydrochrysene
CID 174613110
1-butyl-1,2,3,4-tetrahydrochrysene;furan
CID 174895423
heptane;phenanthrene
CID 157482146
butane;chrysene;ethane
CID 143984277
CID 174564853
CID 174564853
methyl 1-oxo-3,4-dihydro-2H-phenanthrene-2-sulfonate
CID 24975192
2-butoxy-2,3-dihydrobenzo[g][1]benzofuran
CID 71816977
15H-cyclopenta[a]phenanthren-17-yl octanoate
CID 140607676
anthracene;dioctyl benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene
CID 174825649

Frequently Asked Questions

What is the IUPAC name of (2-butoxy-3,4-dihydro-2H-chrysen-1-ylidene)methanone?
The IUPAC name of (2-butoxy-3,4-dihydro-2H-chrysen-1-ylidene)methanone (CID 175259121) is (2-butoxy-3,4-dihydro-2H-chrysen-1-ylidene)methanone.
What is the SMILES notation for (2-butoxy-3,4-dihydro-2H-chrysen-1-ylidene)methanone?
The canonical SMILES for (2-butoxy-3,4-dihydro-2H-chrysen-1-ylidene)methanone is CCCCOC1CCc2c(ccc3c2ccc2ccccc23)C1=C=O.
What is the InChIKey of (2-butoxy-3,4-dihydro-2H-chrysen-1-ylidene)methanone?
The InChIKey is XOUPEKDWOLCLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2/c1-2-3-14-25-23-13-12-20-19-9-8-16-6-4-5-7-17(16)18(19)10-11-21(20)22(23)15-24/h4-11,23H,2-3,12-14H2,1H3.
What are the key properties of (2-butoxy-3,4-dihydro-2H-chrysen-1-ylidene)methanone?
(2-butoxy-3,4-dihydro-2H-chrysen-1-ylidene)methanone has a molecular weight of 330.43 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxy-3,4-dihydro-2H-chrysen-1-ylidene)methanone is sourced from PubChem (CID 175259121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).