[2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] prop-2-enoate

C16H16O6 — CID 90188860

IUPAC[2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)CCOc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C16H16O6/c1-2-15(18)21-10-12(17)7-8-20-13-5-3-11-4-6-16(19)22-14(11)9-13/h2-6,9,12,17H,1,7-8,10H2
InChIKeySFMMYHJPLHQSQR-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.65
Rot. Bonds7

About [2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] prop-2-enoate

[2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] prop-2-enoate (PubChem CID 90188860) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is [2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] prop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] prop-2-enoate
PubChem CID90188860
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Name[2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)CCOc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C16H16O6/c1-2-15(18)21-10-12(17)7-8-20-13-5-3-11-4-6-16(19)22-14(11)9-13/h2-6,9,12,17H,1,7-8,10H2
InChIKeySFMMYHJPLHQSQR-UHFFFAOYSA-N
XLogP1.65
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(3-hydroxyhexoxy)chromen-2-one
CID 102005167
N-[2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl]acetamide
CID 58868501
7-(2-hydroxypentoxy)chromen-2-one
CID 130287251
7-[(3S)-4-azido-3-hydroxybutoxy]chromen-2-one
CID 101367747
7-(2-aminoethoxy)chromen-2-one
CID 82506816
(2R)-2-hydroxy-3-(2-oxochromen-7-yl)oxypropanal
CID 101223869
(2-hydroxy-3-naphthalen-2-yloxypropyl) prop-2-enoate
CID 58021551
7-(3,7-dimethyl-5-oxooct-6-enoxy)chromen-2-one
CID 102247134
6-(2-oxochromen-7-yl)oxyhexanal
CID 11414285
7-(6-hydroxyhexoxy)chromen-2-one
CID 11369034
7-(8-hydroxyoctoxy)chromen-2-one
CID 11300756
[4-(2-oxochromen-7-yl)oxy-1-phosphonooxybutan-2-yl] dihydrogen phosphate
CID 58868552

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] prop-2-enoate?
The IUPAC name of [2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] prop-2-enoate (CID 90188860) is [2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] prop-2-enoate.
What is the SMILES notation for [2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] prop-2-enoate?
The canonical SMILES for [2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] prop-2-enoate is C=CC(=O)OCC(O)CCOc1ccc2ccc(=O)oc2c1.
What is the InChIKey of [2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] prop-2-enoate?
The InChIKey is SFMMYHJPLHQSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6/c1-2-15(18)21-10-12(17)7-8-20-13-5-3-11-4-6-16(19)22-14(11)9-13/h2-6,9,12,17H,1,7-8,10H2.
What are the key properties of [2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] prop-2-enoate?
[2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] prop-2-enoate has a molecular weight of 304.30 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] prop-2-enoate is sourced from PubChem (CID 90188860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).