[8-[3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] propanoate

C27H31NO4 — CID 123518143

IUPAC[8-[3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] propanoate
SMILESCCC(=O)Oc1ccc(C(=O)C=Cc2ccc(N(CC)CC)cc2)c2c1C=CC(C)(C)O2
InChIInChI=1S/C27H31NO4/c1-6-25(30)31-24-16-14-21(26-22(24)17-18-27(4,5)32-26)23(29)15-11-19-9-12-20(13-10-19)28(7-2)8-3/h9-18H,6-8H2,1-5H3
InChIKeyJJNJJLSWIJRRSK-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.93
Rot. Bonds8

About [8-[3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] propanoate

[8-[3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] propanoate (PubChem CID 123518143) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is [8-[3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] propanoate.

Molecular Properties

Compound Name[8-[3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] propanoate
PubChem CID123518143
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name[8-[3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] propanoate
SMILESCCC(=O)Oc1ccc(C(=O)C=Cc2ccc(N(CC)CC)cc2)c2c1C=CC(C)(C)O2
InChIInChI=1S/C27H31NO4/c1-6-25(30)31-24-16-14-21(26-22(24)17-18-27(4,5)32-26)23(29)15-11-19-9-12-20(13-10-19)28(7-2)8-3/h9-18H,6-8H2,1-5H3
InChIKeyJJNJJLSWIJRRSK-UHFFFAOYSA-N
XLogP5.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate
CID 123909222
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one
CID 71653180
(E)-3-(1-ethylindol-6-yl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
CID 90670531
[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
CID 78139157
1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one
CID 77146054
[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 78139084
1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 78138967
N-[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-1-phenylmethanesulfonamide
CID 123626686
(E)-3-[4-(diethylamino)phenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947842
(E)-3-[4-(diethylamino)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 7594013
[5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea
CID 163710358
(E)-3-(3-ethoxy-4-fluorophenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 71544850

Frequently Asked Questions

What is the IUPAC name of [8-[3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] propanoate?
The IUPAC name of [8-[3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] propanoate (CID 123518143) is [8-[3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] propanoate.
What is the SMILES notation for [8-[3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] propanoate?
The canonical SMILES for [8-[3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] propanoate is CCC(=O)Oc1ccc(C(=O)C=Cc2ccc(N(CC)CC)cc2)c2c1C=CC(C)(C)O2.
What is the InChIKey of [8-[3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] propanoate?
The InChIKey is JJNJJLSWIJRRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-6-25(30)31-24-16-14-21(26-22(24)17-18-27(4,5)32-26)23(29)15-11-19-9-12-20(13-10-19)28(7-2)8-3/h9-18H,6-8H2,1-5H3.
What are the key properties of [8-[3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] propanoate?
[8-[3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] propanoate has a molecular weight of 433.55 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] propanoate is sourced from PubChem (CID 123518143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).