(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

C23H20ClFO4 — CID 7736380

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESCc1cc2oc(=O)cc(COC(=O)/C=C/c3c(F)cccc3Cl)c2cc1C(C)C
InChIInChI=1S/C23H20ClFO4/c1-13(2)17-11-18-15(10-23(27)29-21(18)9-14(17)3)12-28-22(26)8-7-16-19(24)5-4-6-20(16)25/h4-11,13H,12H2,1-3H3/b8-7+
InChIKeyQNLARDYWZGGDHN-BQYQJAHWSA-N
MW414.86 g/mol
LogP5.77
Rot. Bonds5

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (PubChem CID 7736380) has the molecular formula C23H20ClFO4 and a molecular weight of 414.86 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
PubChem CID7736380
Molecular FormulaC23H20ClFO4
Molecular Weight414.86 g/mol
Exact Mass414.10
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESCc1cc2oc(=O)cc(COC(=O)/C=C/c3c(F)cccc3Cl)c2cc1C(C)C
InChIInChI=1S/C23H20ClFO4/c1-13(2)17-11-18-15(10-23(27)29-21(18)9-14(17)3)12-28-22(26)8-7-16-19(24)5-4-6-20(16)25/h4-11,13H,12H2,1-3H3/b8-7+
InChIKeyQNLARDYWZGGDHN-BQYQJAHWSA-N
XLogP5.77
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.86
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(2-chloro-6-fluorophenyl)acetate
CID 7718271
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3455660
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate
CID 5026475
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate
CID 7820522
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate
CID 4666084
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate
CID 3488878
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812036
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,5-dimethylbenzoate
CID 4611377
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate
CID 4680999
(7-methyl-2-oxochromen-4-yl)methyl 3-(2-chlorophenyl)prop-2-enoate
CID 3890557

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (CID 7736380) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate is Cc1cc2oc(=O)cc(COC(=O)/C=C/c3c(F)cccc3Cl)c2cc1C(C)C.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The InChIKey is QNLARDYWZGGDHN-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H20ClFO4/c1-13(2)17-11-18-15(10-23(27)29-21(18)9-14(17)3)12-28-22(26)8-7-16-19(24)5-4-6-20(16)25/h4-11,13H,12H2,1-3H3/b8-7+.
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate has a molecular weight of 414.86 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7736380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).