methyl (E)-4-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxybut-2-enoate

C20H15ClO5 — CID 101197009

IUPACmethyl (E)-4-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxybut-2-enoate
SMILESCOC(=O)/C=C/COc1c(-c2ccccc2)oc2ccc(Cl)cc2c1=O
InChIInChI=1S/C20H15ClO5/c1-24-17(22)8-5-11-25-20-18(23)15-12-14(21)9-10-16(15)26-19(20)13-6-3-2-4-7-13/h2-10,12H,11H2,1H3/b8-5+
InChIKeyBHAVZCRAFPZWPE-VMPITWQZSA-N
MW370.79 g/mol
LogP4.22
Rot. Bonds5

About methyl (E)-4-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxybut-2-enoate

methyl (E)-4-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxybut-2-enoate (PubChem CID 101197009) has the molecular formula C20H15ClO5 and a molecular weight of 370.79 g/mol. Its IUPAC name is methyl (E)-4-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxybut-2-enoate
PubChem CID101197009
Molecular FormulaC20H15ClO5
Molecular Weight370.79 g/mol
Exact Mass370.06
IUPAC Namemethyl (E)-4-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxybut-2-enoate
SMILESCOC(=O)/C=C/COc1c(-c2ccccc2)oc2ccc(Cl)cc2c1=O
InChIInChI=1S/C20H15ClO5/c1-24-17(22)8-5-11-25-20-18(23)15-12-14(21)9-10-16(15)26-19(20)13-6-3-2-4-7-13/h2-10,12H,11H2,1H3/b8-5+
InChIKeyBHAVZCRAFPZWPE-VMPITWQZSA-N
XLogP4.22
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxybut-2-enoate
CID 11397038
methyl (E)-4-(6-chloro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxybut-2-enoate
CID 101197013
2-methoxyethyl 2-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxyacetate
CID 7746637
2-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxy-N-(2-fluorophenyl)acetamide
CID 21000237
(6-chloro-4-oxo-2-phenylchromen-3-yl) ethyl carbonate
CID 7746589
6-chloro-3-[(2,4-dichlorophenyl)methoxy]-2-phenylchromen-4-one
CID 21000206
5-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]-N-hydroxythiophene-2-carboxamide
CID 175508448
6-chloro-2-phenyl-3-propan-2-yloxychromen-4-one
CID 7746601
6-chloro-3-[3-(4-methylphenoxy)propoxy]-2-phenylchromen-4-one
CID 7746607
3-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate
CID 7746624
2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxy-N-(2-fluorophenyl)acetamide
CID 21000460
[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 21000490

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxybut-2-enoate?
The IUPAC name of methyl (E)-4-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxybut-2-enoate (CID 101197009) is methyl (E)-4-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxybut-2-enoate.
What is the SMILES notation for methyl (E)-4-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxybut-2-enoate?
The canonical SMILES for methyl (E)-4-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxybut-2-enoate is COC(=O)/C=C/COc1c(-c2ccccc2)oc2ccc(Cl)cc2c1=O.
What is the InChIKey of methyl (E)-4-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxybut-2-enoate?
The InChIKey is BHAVZCRAFPZWPE-VMPITWQZSA-N. The full InChI is InChI=1S/C20H15ClO5/c1-24-17(22)8-5-11-25-20-18(23)15-12-14(21)9-10-16(15)26-19(20)13-6-3-2-4-7-13/h2-10,12H,11H2,1H3/b8-5+.
What are the key properties of methyl (E)-4-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxybut-2-enoate?
methyl (E)-4-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxybut-2-enoate has a molecular weight of 370.79 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxybut-2-enoate is sourced from PubChem (CID 101197009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).