ethyl 2-[6-[(3,5-dihydroxyphenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate

C20H17NO7 — CID 11625144

IUPACethyl 2-[6-[(3,5-dihydroxyphenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate
SMILESCCOC(=O)Cc1cc(=O)oc2cc(O)c(/N=C/c3cc(O)cc(O)c3)cc12
InChIInChI=1S/C20H17NO7/c1-2-27-19(25)5-12-6-20(26)28-18-9-17(24)16(8-15(12)18)21-10-11-3-13(22)7-14(23)4-11/h3-4,6-10,22-24H,2,5H2,1H3/b21-10+
InChIKeyGKDPJWXCFYZZIK-UFFVCSGVSA-N
MW383.36 g/mol
LogP2.77
Rot. Bonds5

About ethyl 2-[6-[(3,5-dihydroxyphenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate

ethyl 2-[6-[(3,5-dihydroxyphenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate (PubChem CID 11625144) has the molecular formula C20H17NO7 and a molecular weight of 383.36 g/mol. Its IUPAC name is ethyl 2-[6-[(3,5-dihydroxyphenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(3,5-dihydroxyphenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate
PubChem CID11625144
Molecular FormulaC20H17NO7
Molecular Weight383.36 g/mol
Exact Mass383.10
IUPAC Nameethyl 2-[6-[(3,5-dihydroxyphenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate
SMILESCCOC(=O)Cc1cc(=O)oc2cc(O)c(/N=C/c3cc(O)cc(O)c3)cc12
InChIInChI=1S/C20H17NO7/c1-2-27-19(25)5-12-6-20(26)28-18-9-17(24)16(8-15(12)18)21-10-11-3-13(22)7-14(23)4-11/h3-4,6-10,22-24H,2,5H2,1H3/b21-10+
InChIKeyGKDPJWXCFYZZIK-UFFVCSGVSA-N
XLogP2.77
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[6-[(3-chlorophenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate
CID 11646717
ethyl 2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate
CID 11358293
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8813123
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate
CID 8579219
2-(6-amino-7-hydroxy-2-oxochromen-4-yl)acetic acid
CID 11425736
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 8011779
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
4-ethyl-7-hydroxy-6-methoxychromen-2-one
CID 119087961
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-acetamidophenyl)acetate
CID 8611432
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663877
ethyl 2-(2,4,6-trihydroxyphenyl)acetate
CID 96710196
6,7-dihydroxy-4-[2-(2-methoxyethoxy)ethoxymethyl]chromen-2-one
CID 19006503

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(3,5-dihydroxyphenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate?
The IUPAC name of ethyl 2-[6-[(3,5-dihydroxyphenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate (CID 11625144) is ethyl 2-[6-[(3,5-dihydroxyphenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[(3,5-dihydroxyphenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(3,5-dihydroxyphenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate is CCOC(=O)Cc1cc(=O)oc2cc(O)c(/N=C/c3cc(O)cc(O)c3)cc12.
What is the InChIKey of ethyl 2-[6-[(3,5-dihydroxyphenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate?
The InChIKey is GKDPJWXCFYZZIK-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H17NO7/c1-2-27-19(25)5-12-6-20(26)28-18-9-17(24)16(8-15(12)18)21-10-11-3-13(22)7-14(23)4-11/h3-4,6-10,22-24H,2,5H2,1H3/b21-10+.
What are the key properties of ethyl 2-[6-[(3,5-dihydroxyphenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate?
ethyl 2-[6-[(3,5-dihydroxyphenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate has a molecular weight of 383.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(3,5-dihydroxyphenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate is sourced from PubChem (CID 11625144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).