2-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-4-propoxybenzaldehyde

C22H22O5 — CID 7960443

IUPAC2-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-4-propoxybenzaldehyde
SMILESCCCOc1ccc(C=O)c(OCc2cc(=O)oc3cc(C)c(C)cc23)c1
InChIInChI=1S/C22H22O5/c1-4-7-25-18-6-5-16(12-23)20(11-18)26-13-17-10-22(24)27-21-9-15(3)14(2)8-19(17)21/h5-6,8-12H,4,7,13H2,1-3H3
InChIKeyLWPUSMWFDMWFNR-UHFFFAOYSA-N
MW366.41 g/mol
LogP4.59
Rot. Bonds7

About 2-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-4-propoxybenzaldehyde

2-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-4-propoxybenzaldehyde (PubChem CID 7960443) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-4-propoxybenzaldehyde.

Molecular Properties

Compound Name2-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-4-propoxybenzaldehyde
PubChem CID7960443
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name2-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-4-propoxybenzaldehyde
SMILESCCCOc1ccc(C=O)c(OCc2cc(=O)oc3cc(C)c(C)cc23)c1
InChIInChI=1S/C22H22O5/c1-4-7-25-18-6-5-16(12-23)20(11-18)26-13-17-10-22(24)27-21-9-15(3)14(2)8-19(17)21/h5-6,8-12H,4,7,13H2,1-3H3
InChIKeyLWPUSMWFDMWFNR-UHFFFAOYSA-N
XLogP4.59
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-methyl-1,2-oxazol-3-yl)methoxy]-4-propoxybenzaldehyde
CID 43388404
2-[(3-methyl-1,2-oxazol-5-yl)methoxy]-4-propoxybenzaldehyde
CID 43388442
6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one
CID 7832785
4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one
CID 7858868
6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one
CID 7467569
4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-6,7-dimethylchromen-2-one
CID 9436672
2-(1,2,4-oxadiazol-3-ylmethoxy)-4-propoxybenzaldehyde
CID 43388449
2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde
CID 65092966
2-(2-methylpropoxy)-4-propoxybenzaldehyde
CID 43388343
6,7-dimethyl-4-[[2-(4-methylphenoxy)ethylamino]methyl]chromen-2-one
CID 9256827
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 7840609
2-[3-(dimethylamino)propoxy]-4-propoxybenzaldehyde
CID 114525440

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-4-propoxybenzaldehyde?
The IUPAC name of 2-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-4-propoxybenzaldehyde (CID 7960443) is 2-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-4-propoxybenzaldehyde.
What is the SMILES notation for 2-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-4-propoxybenzaldehyde?
The canonical SMILES for 2-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-4-propoxybenzaldehyde is CCCOc1ccc(C=O)c(OCc2cc(=O)oc3cc(C)c(C)cc23)c1.
What is the InChIKey of 2-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-4-propoxybenzaldehyde?
The InChIKey is LWPUSMWFDMWFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-4-7-25-18-6-5-16(12-23)20(11-18)26-13-17-10-22(24)27-21-9-15(3)14(2)8-19(17)21/h5-6,8-12H,4,7,13H2,1-3H3.
What are the key properties of 2-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-4-propoxybenzaldehyde?
2-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-4-propoxybenzaldehyde has a molecular weight of 366.41 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-4-propoxybenzaldehyde is sourced from PubChem (CID 7960443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).