N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]propanamide

C25H27NO5 — CID 118060425

IUPACN-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]propanamide
SMILESCCC(=O)Nc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC
InChIInChI=1S/C25H27NO5/c1-6-23(28)26-19-15-16(8-11-22(19)30-5)7-10-20(27)17-9-12-21(29-4)18-13-14-25(2,3)31-24(17)18/h7-15H,6H2,1-5H3,(H,26,28)/b10-7+
InChIKeyYHCUSAVVUQCHNS-JXMROGBWSA-N
MW421.49 g/mol
LogP5.13
Rot. Bonds7

About N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]propanamide

N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]propanamide (PubChem CID 118060425) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]propanamide
PubChem CID118060425
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC NameN-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]propanamide
SMILESCCC(=O)Nc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC
InChIInChI=1S/C25H27NO5/c1-6-23(28)26-19-15-16(8-11-22(19)30-5)7-10-20(27)17-9-12-21(29-4)18-13-14-25(2,3)31-24(17)18/h7-15H,6H2,1-5H3,(H,26,28)/b10-7+
InChIKeyYHCUSAVVUQCHNS-JXMROGBWSA-N
XLogP5.13
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]propanamide?
The IUPAC name of N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]propanamide (CID 118060425) is N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]propanamide.
What is the SMILES notation for N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]propanamide?
The canonical SMILES for N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]propanamide is CCC(=O)Nc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC.
What is the InChIKey of N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]propanamide?
The InChIKey is YHCUSAVVUQCHNS-JXMROGBWSA-N. The full InChI is InChI=1S/C25H27NO5/c1-6-23(28)26-19-15-16(8-11-22(19)30-5)7-10-20(27)17-9-12-21(29-4)18-13-14-25(2,3)31-24(17)18/h7-15H,6H2,1-5H3,(H,26,28)/b10-7+.
What are the key properties of N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]propanamide?
N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]propanamide has a molecular weight of 421.49 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]propanamide is sourced from PubChem (CID 118060425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).