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

C19H14O6 — CID 102460368

IUPAC(2-oxochromen-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2cc3ccccc3oc2=O)ccc1O
InChIInChI=1S/C19H14O6/c1-23-16-10-12(6-8-14(16)20)7-9-18(21)24-17-11-13-4-2-3-5-15(13)25-19(17)22/h2-11,20H,1H3/b9-7+
InChIKeyYNQRWYRDRXSZKK-VQHVLOKHSA-N
MW338.32 g/mol
LogP3.13
Rot. Bonds4

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

(2-oxochromen-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 102460368) has the molecular formula C19H14O6 and a molecular weight of 338.32 g/mol. Its IUPAC name is (2-oxochromen-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-oxochromen-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID102460368
Molecular FormulaC19H14O6
Molecular Weight338.32 g/mol
Exact Mass338.08
IUPAC Name(2-oxochromen-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2cc3ccccc3oc2=O)ccc1O
InChIInChI=1S/C19H14O6/c1-23-16-10-12(6-8-14(16)20)7-9-18(21)24-17-11-13-4-2-3-5-15(13)25-19(17)22/h2-11,20H,1H3/b9-7+
InChIKeyYNQRWYRDRXSZKK-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-4-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162648223
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
copper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate
CID 139238275
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;naphthalene
CID 175420096
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxochromene-3-carboxamide
CID 135457356
carbonic acid;(2-oxochromen-3-yl) acetate
CID 87637684
(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
3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 7066931
phosphanyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;tungsten
CID 58284204
3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one
CID 8829049
(E)-1-(1-benzofuran-2-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 6019404

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of (2-oxochromen-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 102460368) is (2-oxochromen-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-oxochromen-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-oxochromen-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)Oc2cc3ccccc3oc2=O)ccc1O.
What is the InChIKey of (2-oxochromen-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is YNQRWYRDRXSZKK-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H14O6/c1-23-16-10-12(6-8-14(16)20)7-9-18(21)24-17-11-13-4-2-3-5-15(13)25-19(17)22/h2-11,20H,1H3/b9-7+.
What are the key properties of (2-oxochromen-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
(2-oxochromen-3-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-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 102460368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).