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

C26H29NO5 — CID 118060866

IUPACN-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanamide
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1NC(=O)C(C)C
InChIInChI=1S/C26H29NO5/c1-16(2)25(29)27-20-15-17(8-11-23(20)31-6)7-10-21(28)18-9-12-22(30-5)19-13-14-26(3,4)32-24(18)19/h7-16H,1-6H3,(H,27,29)/b10-7+
InChIKeyJPBJYGYQDZCXMG-JXMROGBWSA-N
MW435.52 g/mol
LogP5.38
Rot. Bonds7

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

N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanamide (PubChem CID 118060866) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanamide
PubChem CID118060866
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC NameN-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanamide
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1NC(=O)C(C)C
InChIInChI=1S/C26H29NO5/c1-16(2)25(29)27-20-15-17(8-11-23(20)31-6)7-10-21(28)18-9-12-22(30-5)19-13-14-26(3,4)32-24(18)19/h7-16H,1-6H3,(H,27,29)/b10-7+
InChIKeyJPBJYGYQDZCXMG-JXMROGBWSA-N
XLogP5.38
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.38
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]-2-methylpropanamide?
The IUPAC name of N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanamide (CID 118060866) is N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanamide is COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1NC(=O)C(C)C.
What is the InChIKey of N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanamide?
The InChIKey is JPBJYGYQDZCXMG-JXMROGBWSA-N. The full InChI is InChI=1S/C26H29NO5/c1-16(2)25(29)27-20-15-17(8-11-23(20)31-6)7-10-21(28)18-9-12-22(30-5)19-13-14-26(3,4)32-24(18)19/h7-16H,1-6H3,(H,27,29)/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]-2-methylpropanamide?
N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanamide has a molecular weight of 435.52 g/mol, XLogP of 5.38, 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]-2-methylpropanamide is sourced from PubChem (CID 118060866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).