(3-oxobenzo[f]chromen-1-yl)methyl 4-tert-butylcyclohexane-1-carboxylate

C25H28O4 — CID 5140670

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 4-tert-butylcyclohexane-1-carboxylate
SMILESCC(C)(C)C1CCC(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)CC1
InChIInChI=1S/C25H28O4/c1-25(2,3)19-11-8-17(9-12-19)24(27)28-15-18-14-22(26)29-21-13-10-16-6-4-5-7-20(16)23(18)21/h4-7,10,13-14,17,19H,8-9,11-12,15H2,1-3H3
InChIKeyAFTQHTCBIWYWIE-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.84
Rot. Bonds3

About (3-oxobenzo[f]chromen-1-yl)methyl 4-tert-butylcyclohexane-1-carboxylate

(3-oxobenzo[f]chromen-1-yl)methyl 4-tert-butylcyclohexane-1-carboxylate (PubChem CID 5140670) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 4-tert-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 4-tert-butylcyclohexane-1-carboxylate
PubChem CID5140670
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 4-tert-butylcyclohexane-1-carboxylate
SMILESCC(C)(C)C1CCC(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)CC1
InChIInChI=1S/C25H28O4/c1-25(2,3)19-11-8-17(9-12-19)24(27)28-15-18-14-22(26)29-21-13-10-16-6-4-5-7-20(16)23(18)21/h4-7,10,13-14,17,19H,8-9,11-12,15H2,1-3H3
InChIKeyAFTQHTCBIWYWIE-UHFFFAOYSA-N
XLogP5.84
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 3956996
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CID 2550404
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CID 4312941

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 4-tert-butylcyclohexane-1-carboxylate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 4-tert-butylcyclohexane-1-carboxylate (CID 5140670) is (3-oxobenzo[f]chromen-1-yl)methyl 4-tert-butylcyclohexane-1-carboxylate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 4-tert-butylcyclohexane-1-carboxylate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 4-tert-butylcyclohexane-1-carboxylate is CC(C)(C)C1CCC(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)CC1.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 4-tert-butylcyclohexane-1-carboxylate?
The InChIKey is AFTQHTCBIWYWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4/c1-25(2,3)19-11-8-17(9-12-19)24(27)28-15-18-14-22(26)29-21-13-10-16-6-4-5-7-20(16)23(18)21/h4-7,10,13-14,17,19H,8-9,11-12,15H2,1-3H3.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 4-tert-butylcyclohexane-1-carboxylate?
(3-oxobenzo[f]chromen-1-yl)methyl 4-tert-butylcyclohexane-1-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 4-tert-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 5140670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).