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

C20H16ClNO5 — CID 11646717

IUPACethyl 2-[6-[(3-chlorophenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate
SMILESCCOC(=O)Cc1cc(=O)oc2cc(O)c(/N=C/c3cccc(Cl)c3)cc12
InChIInChI=1S/C20H16ClNO5/c1-2-26-19(24)7-13-8-20(25)27-18-10-17(23)16(9-15(13)18)22-11-12-4-3-5-14(21)6-12/h3-6,8-11,23H,2,7H2,1H3/b22-11+
InChIKeyNIHDZQWDULVSIP-SSDVNMTOSA-N
MW385.80 g/mol
LogP4.01
Rot. Bonds5

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

ethyl 2-[6-[(3-chlorophenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate (PubChem CID 11646717) has the molecular formula C20H16ClNO5 and a molecular weight of 385.80 g/mol. Its IUPAC name is ethyl 2-[6-[(3-chlorophenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(3-chlorophenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate
PubChem CID11646717
Molecular FormulaC20H16ClNO5
Molecular Weight385.80 g/mol
Exact Mass385.07
IUPAC Nameethyl 2-[6-[(3-chlorophenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate
SMILESCCOC(=O)Cc1cc(=O)oc2cc(O)c(/N=C/c3cccc(Cl)c3)cc12
InChIInChI=1S/C20H16ClNO5/c1-2-26-19(24)7-13-8-20(25)27-18-10-17(23)16(9-15(13)18)22-11-12-4-3-5-14(21)6-12/h3-6,8-11,23H,2,7H2,1H3/b22-11+
InChIKeyNIHDZQWDULVSIP-SSDVNMTOSA-N
XLogP4.01
TPSA89.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.80
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3,5-dihydroxyphenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate
CID 11625144
ethyl 2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate
CID 11358293
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate
CID 8579219
ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate
CID 11609010
ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542
3-[(5-chloro-2-methylphenyl)iminomethyl]phenol
CID 126216051
4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one
CID 7858868
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenyl)acetate
CID 7951138
ethyl 2-(6-chloro-1-benzofuran-3-yl)acetate
CID 12936152
4-[[(3-chlorophenyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
CID 9251054
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate
CID 7982065
(7-ethyl-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)acetate
CID 7803829

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(3-chlorophenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate?
The IUPAC name of ethyl 2-[6-[(3-chlorophenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate (CID 11646717) is ethyl 2-[6-[(3-chlorophenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[(3-chlorophenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(3-chlorophenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate is CCOC(=O)Cc1cc(=O)oc2cc(O)c(/N=C/c3cccc(Cl)c3)cc12.
What is the InChIKey of ethyl 2-[6-[(3-chlorophenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate?
The InChIKey is NIHDZQWDULVSIP-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H16ClNO5/c1-2-26-19(24)7-13-8-20(25)27-18-10-17(23)16(9-15(13)18)22-11-12-4-3-5-14(21)6-12/h3-6,8-11,23H,2,7H2,1H3/b22-11+.
What are the key properties of ethyl 2-[6-[(3-chlorophenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate?
ethyl 2-[6-[(3-chlorophenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate has a molecular weight of 385.80 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(3-chlorophenyl)methylideneamino]-7-hydroxy-2-oxochromen-4-yl]acetate is sourced from PubChem (CID 11646717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).