(2E,4S,5R,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienamide

C16H21NO3 — CID 70268630

IUPAC(2E,4S,5R,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienamide
SMILESCO/C(=C/C(N)=O)[C@@H](C)[C@@H](/C=C/c1ccccc1)OC
InChIInChI=1S/C16H21NO3/c1-12(15(20-3)11-16(17)18)14(19-2)10-9-13-7-5-4-6-8-13/h4-12,14H,1-3H3,(H2,17,18)/b10-9+,15-11+/t12-,14+/m0/s1
InChIKeyMVPAIMSSDSMCDB-RRVTXDOESA-N
MW275.35 g/mol
LogP2.37
Rot. Bonds7

About (2E,4S,5R,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienamide

(2E,4S,5R,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienamide (PubChem CID 70268630) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (2E,4S,5R,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienamide.

Molecular Properties

Compound Name(2E,4S,5R,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienamide
PubChem CID70268630
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(2E,4S,5R,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienamide
SMILESCO/C(=C/C(N)=O)[C@@H](C)[C@@H](/C=C/c1ccccc1)OC
InChIInChI=1S/C16H21NO3/c1-12(15(20-3)11-16(17)18)14(19-2)10-9-13-7-5-4-6-8-13/h4-12,14H,1-3H3,(H2,17,18)/b10-9+,15-11+/t12-,14+/m0/s1
InChIKeyMVPAIMSSDSMCDB-RRVTXDOESA-N
XLogP2.37
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienoic acid
CID 22000934
methyl (E,2E,3R,4S)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate
CID 132607498
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
(E)-2-methoxy-4-phenylbut-3-enoic acid
CID 11217749
(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoic acid
CID 11256882
methyl 2-(2-phenylethenyl)pentanoate
CID 174248915
methyl (Z)-2-benzyl-4-phenylbut-3-enoate
CID 102009191
(E)-3-amino-2-methyl-5-phenylpent-4-enoic acid
CID 18957413
[(Z,3S,4R)-4-methoxy-3-methylpent-1-enyl]benzene
CID 102252703
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
[(1E,3S,4R,5R)-3,5-dimethoxy-4,6-dimethylhepta-1,6-dienyl]benzene
CID 101250829
methyl (2Z,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate
CID 20652480

Frequently Asked Questions

What is the IUPAC name of (2E,4S,5R,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienamide?
The IUPAC name of (2E,4S,5R,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienamide (CID 70268630) is (2E,4S,5R,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienamide.
What is the SMILES notation for (2E,4S,5R,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienamide?
The canonical SMILES for (2E,4S,5R,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienamide is CO/C(=C/C(N)=O)[C@@H](C)[C@@H](/C=C/c1ccccc1)OC.
What is the InChIKey of (2E,4S,5R,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienamide?
The InChIKey is MVPAIMSSDSMCDB-RRVTXDOESA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(15(20-3)11-16(17)18)14(19-2)10-9-13-7-5-4-6-8-13/h4-12,14H,1-3H3,(H2,17,18)/b10-9+,15-11+/t12-,14+/m0/s1.
What are the key properties of (2E,4S,5R,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienamide?
(2E,4S,5R,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienamide has a molecular weight of 275.35 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S,5R,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienamide is sourced from PubChem (CID 70268630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).