N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]cyclopropanecarboxamide

C26H27NO4 — CID 89090227

IUPACN-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]cyclopropanecarboxamide
SMILESCOc1c(CN(C(=O)C2CC2)c2ccc(/C=C/C=O)cc2)ccc2c1OC(C)(C)C=C2
InChIInChI=1S/C26H27NO4/c1-26(2)15-14-19-8-11-21(23(30-3)24(19)31-26)17-27(25(29)20-9-10-20)22-12-6-18(7-13-22)5-4-16-28/h4-8,11-16,20H,9-10,17H2,1-3H3/b5-4+
InChIKeyQMCULVWRVJDWOA-SNAWJCMRSA-N
MW417.51 g/mol
LogP5.03
Rot. Bonds7

About N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]cyclopropanecarboxamide

N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]cyclopropanecarboxamide (PubChem CID 89090227) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]cyclopropanecarboxamide
PubChem CID89090227
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC NameN-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]cyclopropanecarboxamide
SMILESCOc1c(CN(C(=O)C2CC2)c2ccc(/C=C/C=O)cc2)ccc2c1OC(C)(C)C=C2
InChIInChI=1S/C26H27NO4/c1-26(2)15-14-19-8-11-21(23(30-3)24(19)31-26)17-27(25(29)20-9-10-20)22-12-6-18(7-13-22)5-4-16-28/h4-8,11-16,20H,9-10,17H2,1-3H3/b5-4+
InChIKeyQMCULVWRVJDWOA-SNAWJCMRSA-N
XLogP5.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]cyclopropanecarboxamide (CID 89090227) is N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]cyclopropanecarboxamide is COc1c(CN(C(=O)C2CC2)c2ccc(/C=C/C=O)cc2)ccc2c1OC(C)(C)C=C2.
What is the InChIKey of N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]cyclopropanecarboxamide?
The InChIKey is QMCULVWRVJDWOA-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H27NO4/c1-26(2)15-14-19-8-11-21(23(30-3)24(19)31-26)17-27(25(29)20-9-10-20)22-12-6-18(7-13-22)5-4-16-28/h4-8,11-16,20H,9-10,17H2,1-3H3/b5-4+.
What are the key properties of N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]cyclopropanecarboxamide?
N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]cyclopropanecarboxamide has a molecular weight of 417.51 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-[4-[(E)-3-oxoprop-1-enyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 89090227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).