methyl (E)-4-[6-chloro-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybut-2-enoate

C23H21ClO8 — CID 11397038

IUPACmethyl (E)-4-[6-chloro-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybut-2-enoate
SMILESCOC(=O)/C=C/COc1c(-c2cc(OC)c(OC)c(OC)c2)oc2ccc(Cl)cc2c1=O
InChIInChI=1S/C23H21ClO8/c1-27-17-10-13(11-18(28-2)22(17)30-4)21-23(31-9-5-6-19(25)29-3)20(26)15-12-14(24)7-8-16(15)32-21/h5-8,10-12H,9H2,1-4H3/b6-5+
InChIKeyRDVOYQDZARVDAK-AATRIKPKSA-N
MW460.87 g/mol
LogP4.25
Rot. Bonds8

About methyl (E)-4-[6-chloro-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybut-2-enoate

methyl (E)-4-[6-chloro-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybut-2-enoate (PubChem CID 11397038) has the molecular formula C23H21ClO8 and a molecular weight of 460.87 g/mol. Its IUPAC name is methyl (E)-4-[6-chloro-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[6-chloro-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybut-2-enoate
PubChem CID11397038
Molecular FormulaC23H21ClO8
Molecular Weight460.87 g/mol
Exact Mass460.09
IUPAC Namemethyl (E)-4-[6-chloro-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybut-2-enoate
SMILESCOC(=O)/C=C/COc1c(-c2cc(OC)c(OC)c(OC)c2)oc2ccc(Cl)cc2c1=O
InChIInChI=1S/C23H21ClO8/c1-27-17-10-13(11-18(28-2)22(17)30-4)21-23(31-9-5-6-19(25)29-3)20(26)15-12-14(24)7-8-16(15)32-21/h5-8,10-12H,9H2,1-4H3/b6-5+
InChIKeyRDVOYQDZARVDAK-AATRIKPKSA-N
XLogP4.25
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxybut-2-enoate
CID 101197009
methyl (E)-4-(6-chloro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxybut-2-enoate
CID 101197013
6-chloro-2-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methoxy]chromen-4-one
CID 21000610
6-chloro-3-[(3-chlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)chromen-4-one
CID 21000612
2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 21000470
propan-2-yl 4-[[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate
CID 21000621
6-chloro-3-ethoxy-2-(4-methylphenyl)chromen-4-one
CID 7746663
(2S)-2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxypropanoic acid
CID 7747088
2-methoxyethyl 2-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxyacetate
CID 7746637
2-[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-cyclohexylacetamide
CID 21000537
2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxy-N-(3-methylphenyl)acetamide
CID 21000454
6-chloro-3-[(4-chlorophenyl)methoxy]-2-(4-methylphenyl)chromen-4-one
CID 7746678

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[6-chloro-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybut-2-enoate?
The IUPAC name of methyl (E)-4-[6-chloro-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybut-2-enoate (CID 11397038) is methyl (E)-4-[6-chloro-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybut-2-enoate.
What is the SMILES notation for methyl (E)-4-[6-chloro-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybut-2-enoate?
The canonical SMILES for methyl (E)-4-[6-chloro-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybut-2-enoate is COC(=O)/C=C/COc1c(-c2cc(OC)c(OC)c(OC)c2)oc2ccc(Cl)cc2c1=O.
What is the InChIKey of methyl (E)-4-[6-chloro-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybut-2-enoate?
The InChIKey is RDVOYQDZARVDAK-AATRIKPKSA-N. The full InChI is InChI=1S/C23H21ClO8/c1-27-17-10-13(11-18(28-2)22(17)30-4)21-23(31-9-5-6-19(25)29-3)20(26)15-12-14(24)7-8-16(15)32-21/h5-8,10-12H,9H2,1-4H3/b6-5+.
What are the key properties of methyl (E)-4-[6-chloro-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybut-2-enoate?
methyl (E)-4-[6-chloro-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybut-2-enoate has a molecular weight of 460.87 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[6-chloro-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybut-2-enoate is sourced from PubChem (CID 11397038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).