2-(2-methoxycyclohexa-2,4-dien-1-yl)benzo[f]chromen-1-one

C20H16O3 — CID 145204931

IUPAC2-(2-methoxycyclohexa-2,4-dien-1-yl)benzo[f]chromen-1-one
SMILESCOC1=CC=CCC1c1coc2ccc3ccccc3c2c1=O
InChIInChI=1S/C20H16O3/c1-22-17-9-5-4-8-15(17)16-12-23-18-11-10-13-6-2-3-7-14(13)19(18)20(16)21/h2-7,9-12,15H,8H2,1H3
InChIKeyCIHMIHBOTNPLTC-UHFFFAOYSA-N
MW304.35 g/mol
LogP4.52
Rot. Bonds2

About 2-(2-methoxycyclohexa-2,4-dien-1-yl)benzo[f]chromen-1-one

2-(2-methoxycyclohexa-2,4-dien-1-yl)benzo[f]chromen-1-one (PubChem CID 145204931) has the molecular formula C20H16O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-(2-methoxycyclohexa-2,4-dien-1-yl)benzo[f]chromen-1-one.

Molecular Properties

Compound Name2-(2-methoxycyclohexa-2,4-dien-1-yl)benzo[f]chromen-1-one
PubChem CID145204931
Molecular FormulaC20H16O3
Molecular Weight304.35 g/mol
Exact Mass304.11
IUPAC Name2-(2-methoxycyclohexa-2,4-dien-1-yl)benzo[f]chromen-1-one
SMILESCOC1=CC=CCC1c1coc2ccc3ccccc3c2c1=O
InChIInChI=1S/C20H16O3/c1-22-17-9-5-4-8-15(17)16-12-23-18-11-10-13-6-2-3-7-14(13)19(18)20(16)21/h2-7,9-12,15H,8H2,1H3
InChIKeyCIHMIHBOTNPLTC-UHFFFAOYSA-N
XLogP4.52
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(2-methoxycyclohexa-2,4-dien-1-yl)benzo[f]chromen-1-one?
The IUPAC name of 2-(2-methoxycyclohexa-2,4-dien-1-yl)benzo[f]chromen-1-one (CID 145204931) is 2-(2-methoxycyclohexa-2,4-dien-1-yl)benzo[f]chromen-1-one.
What is the SMILES notation for 2-(2-methoxycyclohexa-2,4-dien-1-yl)benzo[f]chromen-1-one?
The canonical SMILES for 2-(2-methoxycyclohexa-2,4-dien-1-yl)benzo[f]chromen-1-one is COC1=CC=CCC1c1coc2ccc3ccccc3c2c1=O.
What is the InChIKey of 2-(2-methoxycyclohexa-2,4-dien-1-yl)benzo[f]chromen-1-one?
The InChIKey is CIHMIHBOTNPLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O3/c1-22-17-9-5-4-8-15(17)16-12-23-18-11-10-13-6-2-3-7-14(13)19(18)20(16)21/h2-7,9-12,15H,8H2,1H3.
What are the key properties of 2-(2-methoxycyclohexa-2,4-dien-1-yl)benzo[f]chromen-1-one?
2-(2-methoxycyclohexa-2,4-dien-1-yl)benzo[f]chromen-1-one has a molecular weight of 304.35 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxycyclohexa-2,4-dien-1-yl)benzo[f]chromen-1-one is sourced from PubChem (CID 145204931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).