ethyl (7S)-8-(3,4-dimethoxyanilino)-7-[4-(dimethylamino)phenyl]-8-oxoocta-2,4-dienoate

C26H32N2O5 — CID 142680546

IUPACethyl (7S)-8-(3,4-dimethoxyanilino)-7-[4-(dimethylamino)phenyl]-8-oxoocta-2,4-dienoate
SMILESCCOC(=O)C=CC=CCC(C(=O)Nc1ccc(OC)c(OC)c1)c1ccc(N(C)C)cc1
InChIInChI=1S/C26H32N2O5/c1-6-33-25(29)11-9-7-8-10-22(19-12-15-21(16-13-19)28(2)3)26(30)27-20-14-17-23(31-4)24(18-20)32-5/h7-9,11-18,22H,6,10H2,1-5H3,(H,27,30)
InChIKeyLOWRICOJJAHMQH-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.56
Rot. Bonds11

About ethyl (7S)-8-(3,4-dimethoxyanilino)-7-[4-(dimethylamino)phenyl]-8-oxoocta-2,4-dienoate

ethyl (7S)-8-(3,4-dimethoxyanilino)-7-[4-(dimethylamino)phenyl]-8-oxoocta-2,4-dienoate (PubChem CID 142680546) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is ethyl (7S)-8-(3,4-dimethoxyanilino)-7-[4-(dimethylamino)phenyl]-8-oxoocta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (7S)-8-(3,4-dimethoxyanilino)-7-[4-(dimethylamino)phenyl]-8-oxoocta-2,4-dienoate
PubChem CID142680546
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Nameethyl (7S)-8-(3,4-dimethoxyanilino)-7-[4-(dimethylamino)phenyl]-8-oxoocta-2,4-dienoate
SMILESCCOC(=O)C=CC=CCC(C(=O)Nc1ccc(OC)c(OC)c1)c1ccc(N(C)C)cc1
InChIInChI=1S/C26H32N2O5/c1-6-33-25(29)11-9-7-8-10-22(19-12-15-21(16-13-19)28(2)3)26(30)27-20-14-17-23(31-4)24(18-20)32-5/h7-9,11-18,22H,6,10H2,1-5H3,(H,27,30)
InChIKeyLOWRICOJJAHMQH-UHFFFAOYSA-N
XLogP4.56
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-4-ylamino)octa-2,4-dienoate
CID 142680522
(7S)-7-[4-(dimethylamino)phenyl]-8-(3-methoxyanilino)-8-oxoocta-2,4-dienoic acid
CID 142680485
1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate
CID 134869272
ethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate
CID 14383551
(2S,3S)-2-amino-N-(3,4-dimethoxyphenyl)-3-methylpentanamide
CID 42313650
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
2-chloro-N-(4-ethoxy-3-methoxyphenyl)propanamide
CID 43346919
N-(3,4-dimethoxyphenyl)-2-[methyl-[1-(4-methylphenyl)ethyl]amino]acetamide
CID 78901140
N-[4-(dimethylamino)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5183388
(E)-N-[4-(dimethylamino)phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 78776552
N-(3,4-dimethoxyphenyl)-3-(ethylamino)-2-methylpropanamide
CID 55123166
3-amino-N-(3,4-dimethoxyphenyl)-2-methoxypropanamide
CID 114144862

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-8-(3,4-dimethoxyanilino)-7-[4-(dimethylamino)phenyl]-8-oxoocta-2,4-dienoate?
The IUPAC name of ethyl (7S)-8-(3,4-dimethoxyanilino)-7-[4-(dimethylamino)phenyl]-8-oxoocta-2,4-dienoate (CID 142680546) is ethyl (7S)-8-(3,4-dimethoxyanilino)-7-[4-(dimethylamino)phenyl]-8-oxoocta-2,4-dienoate.
What is the SMILES notation for ethyl (7S)-8-(3,4-dimethoxyanilino)-7-[4-(dimethylamino)phenyl]-8-oxoocta-2,4-dienoate?
The canonical SMILES for ethyl (7S)-8-(3,4-dimethoxyanilino)-7-[4-(dimethylamino)phenyl]-8-oxoocta-2,4-dienoate is CCOC(=O)C=CC=CCC(C(=O)Nc1ccc(OC)c(OC)c1)c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl (7S)-8-(3,4-dimethoxyanilino)-7-[4-(dimethylamino)phenyl]-8-oxoocta-2,4-dienoate?
The InChIKey is LOWRICOJJAHMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-6-33-25(29)11-9-7-8-10-22(19-12-15-21(16-13-19)28(2)3)26(30)27-20-14-17-23(31-4)24(18-20)32-5/h7-9,11-18,22H,6,10H2,1-5H3,(H,27,30).
What are the key properties of ethyl (7S)-8-(3,4-dimethoxyanilino)-7-[4-(dimethylamino)phenyl]-8-oxoocta-2,4-dienoate?
ethyl (7S)-8-(3,4-dimethoxyanilino)-7-[4-(dimethylamino)phenyl]-8-oxoocta-2,4-dienoate has a molecular weight of 452.55 g/mol, XLogP of 4.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-8-(3,4-dimethoxyanilino)-7-[4-(dimethylamino)phenyl]-8-oxoocta-2,4-dienoate is sourced from PubChem (CID 142680546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).