(2-oxochromen-4-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C19H14O6 — CID 162648223

IUPAC(2-oxochromen-4-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2cc(=O)oc3ccccc23)ccc1O
InChIInChI=1S/C19H14O6/c1-23-17-10-12(6-8-14(17)20)7-9-18(21)25-16-11-19(22)24-15-5-3-2-4-13(15)16/h2-11,20H,1H3/b9-7+
InChIKeySNSSEQLLXGRQAM-VQHVLOKHSA-N
MW338.32 g/mol
LogP3.13
Rot. Bonds4

About (2-oxochromen-4-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

(2-oxochromen-4-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 162648223) has the molecular formula C19H14O6 and a molecular weight of 338.32 g/mol. Its IUPAC name is (2-oxochromen-4-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-oxochromen-4-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID162648223
Molecular FormulaC19H14O6
Molecular Weight338.32 g/mol
Exact Mass338.08
IUPAC Name(2-oxochromen-4-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2cc(=O)oc3ccccc23)ccc1O
InChIInChI=1S/C19H14O6/c1-23-17-10-12(6-8-14(17)20)7-9-18(21)25-16-11-19(22)24-15-5-3-2-4-13(15)16/h2-11,20H,1H3/b9-7+
InChIKeySNSSEQLLXGRQAM-VQHVLOKHSA-N
XLogP3.13
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.13
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

(2-oxochromen-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 102460368
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 54482449
(6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 123662042
phosphanyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;tungsten
CID 58284204
ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;naphthalene
CID 175420096
(6-amino-1,3-benzodioxol-5-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 44820134
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 20980889
[(1S)-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663438
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4558981

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-4-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of (2-oxochromen-4-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 162648223) is (2-oxochromen-4-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-oxochromen-4-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-oxochromen-4-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)Oc2cc(=O)oc3ccccc23)ccc1O.
What is the InChIKey of (2-oxochromen-4-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is SNSSEQLLXGRQAM-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H14O6/c1-23-17-10-12(6-8-14(17)20)7-9-18(21)25-16-11-19(22)24-15-5-3-2-4-13(15)16/h2-11,20H,1H3/b9-7+.
What are the key properties of (2-oxochromen-4-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
(2-oxochromen-4-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 338.32 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-4-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162648223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).