6-tert-butyl-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one

C20H22O3 — CID 626461

IUPAC6-tert-butyl-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
SMILESCOc1ccc(C2CC(=O)Oc3ccc(C(C)(C)C)cc32)cc1
InChIInChI=1S/C20H22O3/c1-20(2,3)14-7-10-18-17(11-14)16(12-19(21)23-18)13-5-8-15(22-4)9-6-13/h5-11,16H,12H2,1-4H3
InChIKeyDPYGHKPCIFPVEZ-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.43
Rot. Bonds2

About 6-tert-butyl-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one

6-tert-butyl-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one (PubChem CID 626461) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 6-tert-butyl-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name6-tert-butyl-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
PubChem CID626461
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name6-tert-butyl-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
SMILESCOc1ccc(C2CC(=O)Oc3ccc(C(C)(C)C)cc32)cc1
InChIInChI=1S/C20H22O3/c1-20(2,3)14-7-10-18-17(11-14)16(12-19(21)23-18)13-5-8-15(22-4)9-6-13/h5-11,16H,12H2,1-4H3
InChIKeyDPYGHKPCIFPVEZ-UHFFFAOYSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dihydrocoumarin
CID 660
Cyclocumarol
CID 10606
Splitomicin
CID 5269
4,4'-(1,2-Diethylethylene)diphenyl dipropionate
CID 107342
6-Methyl-4-phenyl-3,4-dihydrochromen-2-one
CID 3791643
3,4-Dihydro-6-methylcoumarin
CID 66708
Phenol, 4,4'-(1-methylethylidene)bis-, 1,1'-diacetate
CID 82437
3-(3-methoxyphenyl)-6-methyl-2H-chromen-2-one
CID 44622873
(E)-3-[3-(3-methylbut-2-enyl)-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid
CID 9947201
Acetoxytetramethylbutylphenyl tetramethylbutylbenzofuranone
CID 154218
gamma-CO
CID 139596478
3-(4-methoxyphenyl)-6-methyl-2H-chromen-2-one
CID 14054762

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one?
The IUPAC name of 6-tert-butyl-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one (CID 626461) is 6-tert-butyl-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one.
What is the SMILES notation for 6-tert-butyl-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one?
The canonical SMILES for 6-tert-butyl-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one is COc1ccc(C2CC(=O)Oc3ccc(C(C)(C)C)cc32)cc1.
What is the InChIKey of 6-tert-butyl-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one?
The InChIKey is DPYGHKPCIFPVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-20(2,3)14-7-10-18-17(11-14)16(12-19(21)23-18)13-5-8-15(22-4)9-6-13/h5-11,16H,12H2,1-4H3.
What are the key properties of 6-tert-butyl-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one?
6-tert-butyl-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one has a molecular weight of 310.39 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one is sourced from PubChem (CID 626461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).