3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate

C16H16O5 — CID 166523791

IUPAC3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C16H16O5/c1-3-15(17)20-8-4-7-19-12-5-6-13-11(2)9-16(18)21-14(13)10-12/h3,5-6,9-10H,1,4,7-8H2,2H3
InChIKeyBGHSGOARRKIQRW-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.60
Rot. Bonds6

About 3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate

3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate (PubChem CID 166523791) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate.

Molecular Properties

Compound Name3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate
PubChem CID166523791
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C16H16O5/c1-3-15(17)20-8-4-7-19-12-5-6-13-11(2)9-16(18)21-14(13)10-12/h3,5-6,9-10H,1,4,7-8H2,2H3
InChIKeyBGHSGOARRKIQRW-UHFFFAOYSA-N
XLogP2.60
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-oxo-4-(prop-2-enoyloxymethyl)chromen-7-yl]oxypropyl prop-2-enoate
CID 118521700
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile
CID 60673473
7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one
CID 89150777
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
2-(2-aminoethyl)-3,3-dimethyl-N-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]butanamide
CID 171517547
(2-amino-2-oxoethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844229
4-(4-methyl-2-oxochromen-7-yl)oxy-N-[(4-methylphenyl)methylideneamino]butanamide
CID 134812991
7-hydroxy-4-methylchromen-2-one;prop-2-enoic acid
CID 87246461
7-[2-[4-[(E)-2-[3-hydroxy-5-[2-(4-methyl-2-oxochromen-7-yl)oxyethoxy]phenyl]ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one
CID 171118279
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate?
The IUPAC name of 3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate (CID 166523791) is 3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate.
What is the SMILES notation for 3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate?
The canonical SMILES for 3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate is C=CC(=O)OCCCOc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of 3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate?
The InChIKey is BGHSGOARRKIQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-3-15(17)20-8-4-7-19-12-5-6-13-11(2)9-16(18)21-14(13)10-12/h3,5-6,9-10H,1,4,7-8H2,2H3.
What are the key properties of 3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate?
3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate has a molecular weight of 288.30 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate is sourced from PubChem (CID 166523791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).