(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate

C21H17FO5 — CID 8663877

IUPAC(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCCc1cc2c(COC(=O)/C=C/c3ccc(F)cc3)cc(=O)oc2cc1O
InChIInChI=1S/C21H17FO5/c1-2-14-9-17-15(10-21(25)27-19(17)11-18(14)23)12-26-20(24)8-5-13-3-6-16(22)7-4-13/h3-11,23H,2,12H2,1H3/b8-5+
InChIKeyLMBNNGJJWNLJLY-VMPITWQZSA-N
MW368.36 g/mol
LogP3.96
Rot. Bonds5

About (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 8663877) has the molecular formula C21H17FO5 and a molecular weight of 368.36 g/mol. Its IUPAC name is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID8663877
Molecular FormulaC21H17FO5
Molecular Weight368.36 g/mol
Exact Mass368.11
IUPAC Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCCc1cc2c(COC(=O)/C=C/c3ccc(F)cc3)cc(=O)oc2cc1O
InChIInChI=1S/C21H17FO5/c1-2-14-9-17-15(10-21(25)27-19(17)11-18(14)23)12-26-20(24)8-5-13-3-6-16(22)7-4-13/h3-11,23H,2,12H2,1H3/b8-5+
InChIKeyLMBNNGJJWNLJLY-VMPITWQZSA-N
XLogP3.96
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604480
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967646
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953183
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16617816
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 25435161
(7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2121546
(7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966052
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate
CID 8579219
(6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate
CID 10408493
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate
CID 8528731
(7-methyl-2-oxochromen-4-yl)methyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 4264790
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate
CID 8673363

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate (CID 8663877) is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate is CCc1cc2c(COC(=O)/C=C/c3ccc(F)cc3)cc(=O)oc2cc1O.
What is the InChIKey of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is LMBNNGJJWNLJLY-VMPITWQZSA-N. The full InChI is InChI=1S/C21H17FO5/c1-2-14-9-17-15(10-21(25)27-19(17)11-18(14)23)12-26-20(24)8-5-13-3-6-16(22)7-4-13/h3-11,23H,2,12H2,1H3/b8-5+.
What are the key properties of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 368.36 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 8663877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).