methyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxochromene-7-carboxylate

C16H14O6 — CID 134912242

IUPACmethyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxochromene-7-carboxylate
SMILESCCOC(=O)/C=C/c1cc2ccc(C(=O)OC)cc2oc1=O
InChIInChI=1S/C16H14O6/c1-3-21-14(17)7-6-11-8-10-4-5-12(15(18)20-2)9-13(10)22-16(11)19/h4-9H,3H2,1-2H3/b7-6+
InChIKeyWIFAYSLJKXZCMR-VOTSOKGWSA-N
MW302.28 g/mol
LogP2.16
Rot. Bonds4

About methyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxochromene-7-carboxylate

methyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxochromene-7-carboxylate (PubChem CID 134912242) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is methyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxochromene-7-carboxylate
PubChem CID134912242
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Namemethyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxochromene-7-carboxylate
SMILESCCOC(=O)/C=C/c1cc2ccc(C(=O)OC)cc2oc1=O
InChIInChI=1S/C16H14O6/c1-3-21-14(17)7-6-11-8-10-4-5-12(15(18)20-2)9-13(10)22-16(11)19/h4-9H,3H2,1-2H3/b7-6+
InChIKeyWIFAYSLJKXZCMR-VOTSOKGWSA-N
XLogP2.16
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
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

ethyl 3-[2-oxo-7-(2-trimethylsilylethynyl)chromen-3-yl]prop-2-enoate
CID 154160855
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
ethyl (E)-3-(5,6,7-trimethyl-2-oxochromen-3-yl)prop-2-enoate
CID 66560052
methyl 2-[2-(6-methoxycarbonyl-1-benzofuran-2-yl)ethyl]-1-benzofuran-6-carboxylate
CID 23655159
ethyl (E)-3-(7-chloro-6-hydroxy-5-methoxy-2-oxochromen-3-yl)prop-2-enoate
CID 134911726
3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475352
(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475354
methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate
CID 55759537
methyl 5-(3-ethoxy-3-oxoprop-1-enyl)thiophene-3-carboxylate
CID 169481301
methyl 2-[(dimethylamino)methyl]-1-benzofuran-6-carboxylate
CID 58897575
methyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 123446062
(6-methoxycarbonyl-1-benzofuran-2-carbonyl)oxymethylphosphonic acid
CID 71577616

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxochromene-7-carboxylate?
The IUPAC name of methyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxochromene-7-carboxylate (CID 134912242) is methyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxochromene-7-carboxylate.
What is the SMILES notation for methyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxochromene-7-carboxylate?
The canonical SMILES for methyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxochromene-7-carboxylate is CCOC(=O)/C=C/c1cc2ccc(C(=O)OC)cc2oc1=O.
What is the InChIKey of methyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxochromene-7-carboxylate?
The InChIKey is WIFAYSLJKXZCMR-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H14O6/c1-3-21-14(17)7-6-11-8-10-4-5-12(15(18)20-2)9-13(10)22-16(11)19/h4-9H,3H2,1-2H3/b7-6+.
What are the key properties of methyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxochromene-7-carboxylate?
methyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxochromene-7-carboxylate has a molecular weight of 302.28 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxochromene-7-carboxylate is sourced from PubChem (CID 134912242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).