(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C18H13BrO6 — CID 7868653

IUPAC(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCc1c(O)ccc2c(COC(=O)/C=C/c3ccc(Br)o3)cc(=O)oc12
InChIInChI=1S/C18H13BrO6/c1-10-14(20)5-4-13-11(8-17(22)25-18(10)13)9-23-16(21)7-3-12-2-6-15(19)24-12/h2-8,20H,9H2,1H3/b7-3+
InChIKeyLZRIJRCRIAQYRU-XVNBXDOJSA-N
MW405.20 g/mol
LogP3.92
Rot. Bonds4

About (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate

(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 7868653) has the molecular formula C18H13BrO6 and a molecular weight of 405.20 g/mol. Its IUPAC name is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID7868653
Molecular FormulaC18H13BrO6
Molecular Weight405.20 g/mol
Exact Mass403.99
IUPAC Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCc1c(O)ccc2c(COC(=O)/C=C/c3ccc(Br)o3)cc(=O)oc12
InChIInChI=1S/C18H13BrO6/c1-10-14(20)5-4-13-11(8-17(22)25-18(10)13)9-23-16(21)7-3-12-2-6-15(19)24-12/h2-8,20H,9H2,1H3/b7-3+
InChIKeyLZRIJRCRIAQYRU-XVNBXDOJSA-N
XLogP3.92
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 53.92
H-Bond Donors ≤ 51
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

(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate
CID 6311678
4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate
CID 7959085
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 8708493
(7-methyl-2-oxochromen-4-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3456159
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 4532274
(2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7604103
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dichlorophenyl)prop-2-enoate
CID 4665231
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3365657
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate
CID 40584912
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate
CID 8753834
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenoxy)acetate
CID 8874303

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 7868653) is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate is Cc1c(O)ccc2c(COC(=O)/C=C/c3ccc(Br)o3)cc(=O)oc12.
What is the InChIKey of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is LZRIJRCRIAQYRU-XVNBXDOJSA-N. The full InChI is InChI=1S/C18H13BrO6/c1-10-14(20)5-4-13-11(8-17(22)25-18(10)13)9-23-16(21)7-3-12-2-6-15(19)24-12/h2-8,20H,9H2,1H3/b7-3+.
What are the key properties of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 405.20 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 7868653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).