(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one

C28H33NO5 — CID 71653183

IUPAC(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OCCN1CCCC1
InChIInChI=1S/C28H33NO5/c1-28(2)14-13-22-24(31-3)12-9-21(27(22)34-28)23(30)10-7-20-8-11-25(32-4)26(19-20)33-18-17-29-15-5-6-16-29/h7-14,19H,5-6,15-18H2,1-4H3/b10-7+
InChIKeyRUKQZRGZZARQNX-JXMROGBWSA-N
MW463.57 g/mol
LogP5.26
Rot. Bonds9

About (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one

(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one (PubChem CID 71653183) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
PubChem CID71653183
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Name(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OCCN1CCCC1
InChIInChI=1S/C28H33NO5/c1-28(2)14-13-22-24(31-3)12-9-21(27(22)34-28)23(30)10-7-20-8-11-25(32-4)26(19-20)33-18-17-29-15-5-6-16-29/h7-14,19H,5-6,15-18H2,1-4H3/b10-7+
InChIKeyRUKQZRGZZARQNX-JXMROGBWSA-N
XLogP5.26
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one (CID 71653183) is (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OCCN1CCCC1.
What is the InChIKey of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one?
The InChIKey is RUKQZRGZZARQNX-JXMROGBWSA-N. The full InChI is InChI=1S/C28H33NO5/c1-28(2)14-13-22-24(31-3)12-9-21(27(22)34-28)23(30)10-7-20-8-11-25(32-4)26(19-20)33-18-17-29-15-5-6-16-29/h7-14,19H,5-6,15-18H2,1-4H3/b10-7+.
What are the key properties of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one?
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one has a molecular weight of 463.57 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 71653183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).