(E)-3-(2,2-dimethyl-4-phenyl-7-propoxychromen-6-yl)-2-fluorobut-2-enoate

C24H24FO4- — CID 22491005

IUPAC(E)-3-(2,2-dimethyl-4-phenyl-7-propoxychromen-6-yl)-2-fluorobut-2-enoate
SMILESCCCOc1cc2c(cc1/C(C)=C(/F)C(=O)[O-])C(c1ccccc1)=CC(C)(C)O2
InChIInChI=1S/C24H25FO4/c1-5-11-28-20-13-21-18(12-17(20)15(2)22(25)23(26)27)19(14-24(3,4)29-21)16-9-7-6-8-10-16/h6-10,12-14H,5,11H2,1-4H3,(H,26,27)/p-1/b22-15+
InChIKeyOPUTXSRYQHPSTR-PXLXIMEGSA-M
MW395.45 g/mol
LogP4.53
Rot. Bonds6

About (E)-3-(2,2-dimethyl-4-phenyl-7-propoxychromen-6-yl)-2-fluorobut-2-enoate

(E)-3-(2,2-dimethyl-4-phenyl-7-propoxychromen-6-yl)-2-fluorobut-2-enoate (PubChem CID 22491005) has the molecular formula C24H24FO4- and a molecular weight of 395.45 g/mol. Its IUPAC name is (E)-3-(2,2-dimethyl-4-phenyl-7-propoxychromen-6-yl)-2-fluorobut-2-enoate.

Molecular Properties

Compound Name(E)-3-(2,2-dimethyl-4-phenyl-7-propoxychromen-6-yl)-2-fluorobut-2-enoate
PubChem CID22491005
Molecular FormulaC24H24FO4-
Molecular Weight395.45 g/mol
Exact Mass395.17
IUPAC Name(E)-3-(2,2-dimethyl-4-phenyl-7-propoxychromen-6-yl)-2-fluorobut-2-enoate
SMILESCCCOc1cc2c(cc1/C(C)=C(/F)C(=O)[O-])C(c1ccccc1)=CC(C)(C)O2
InChIInChI=1S/C24H25FO4/c1-5-11-28-20-13-21-18(12-17(20)15(2)22(25)23(26)27)19(14-24(3,4)29-21)16-9-7-6-8-10-16/h6-10,12-14H,5,11H2,1-4H3,(H,26,27)/p-1/b22-15+
InChIKeyOPUTXSRYQHPSTR-PXLXIMEGSA-M
XLogP4.53
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-2-fluorobut-2-en-1-ol
CID 22490954
(2,2-dimethyl-4-phenylchromen-7-yl) trifluoromethanesulfonate
CID 59443090
ethyl (2E,4E,6E)-7-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate
CID 86759709
ethyl (E)-3-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-2-fluorobut-2-enoate
CID 86597829
(4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012635
2-phenyl-6-propoxybenzamide
CID 57275841
2-methyl-5-[(2-propoxyphenoxy)methyl]furan-3-carboxylic acid
CID 43477195
2-amino-5-propoxybenzoic acid
CID 12719187
2-(4-propoxyphenyl)benzoic acid
CID 62802761
5-(3-propan-2-ylphenyl)-2-propoxybenzoic acid
CID 69114760
2-phenyl-5-propoxy-1-benzofuran-3-carboxylic acid
CID 142773604
2-methoxy-5-propoxybenzoic acid
CID 82265622

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,2-dimethyl-4-phenyl-7-propoxychromen-6-yl)-2-fluorobut-2-enoate?
The IUPAC name of (E)-3-(2,2-dimethyl-4-phenyl-7-propoxychromen-6-yl)-2-fluorobut-2-enoate (CID 22491005) is (E)-3-(2,2-dimethyl-4-phenyl-7-propoxychromen-6-yl)-2-fluorobut-2-enoate.
What is the SMILES notation for (E)-3-(2,2-dimethyl-4-phenyl-7-propoxychromen-6-yl)-2-fluorobut-2-enoate?
The canonical SMILES for (E)-3-(2,2-dimethyl-4-phenyl-7-propoxychromen-6-yl)-2-fluorobut-2-enoate is CCCOc1cc2c(cc1/C(C)=C(/F)C(=O)[O-])C(c1ccccc1)=CC(C)(C)O2.
What is the InChIKey of (E)-3-(2,2-dimethyl-4-phenyl-7-propoxychromen-6-yl)-2-fluorobut-2-enoate?
The InChIKey is OPUTXSRYQHPSTR-PXLXIMEGSA-M. The full InChI is InChI=1S/C24H25FO4/c1-5-11-28-20-13-21-18(12-17(20)15(2)22(25)23(26)27)19(14-24(3,4)29-21)16-9-7-6-8-10-16/h6-10,12-14H,5,11H2,1-4H3,(H,26,27)/p-1/b22-15+.
What are the key properties of (E)-3-(2,2-dimethyl-4-phenyl-7-propoxychromen-6-yl)-2-fluorobut-2-enoate?
(E)-3-(2,2-dimethyl-4-phenyl-7-propoxychromen-6-yl)-2-fluorobut-2-enoate has a molecular weight of 395.45 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,2-dimethyl-4-phenyl-7-propoxychromen-6-yl)-2-fluorobut-2-enoate is sourced from PubChem (CID 22491005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).