dimethyl (2E,5E)-4-[[4-(dimethylamino)phenyl]methylidene]hepta-2,5-dienedioate

C18H21NO4 — CID 13214379

IUPACdimethyl (2E,5E)-4-[[4-(dimethylamino)phenyl]methylidene]hepta-2,5-dienedioate
SMILESCOC(=O)/C=C/C(=Cc1ccc(N(C)C)cc1)/C=C/C(=O)OC
InChIInChI=1S/C18H21NO4/c1-19(2)16-9-5-14(6-10-16)13-15(7-11-17(20)22-3)8-12-18(21)23-4/h5-13H,1-4H3/b11-7+,12-8+
InChIKeySJDLBYABWDTHIV-MKICQXMISA-N
MW315.37 g/mol
LogP2.59
Rot. Bonds6

About dimethyl (2E,5E)-4-[[4-(dimethylamino)phenyl]methylidene]hepta-2,5-dienedioate

dimethyl (2E,5E)-4-[[4-(dimethylamino)phenyl]methylidene]hepta-2,5-dienedioate (PubChem CID 13214379) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is dimethyl (2E,5E)-4-[[4-(dimethylamino)phenyl]methylidene]hepta-2,5-dienedioate.

Molecular Properties

Compound Namedimethyl (2E,5E)-4-[[4-(dimethylamino)phenyl]methylidene]hepta-2,5-dienedioate
PubChem CID13214379
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namedimethyl (2E,5E)-4-[[4-(dimethylamino)phenyl]methylidene]hepta-2,5-dienedioate
SMILESCOC(=O)/C=C/C(=Cc1ccc(N(C)C)cc1)/C=C/C(=O)OC
InChIInChI=1S/C18H21NO4/c1-19(2)16-9-5-14(6-10-16)13-15(7-11-17(20)22-3)8-12-18(21)23-4/h5-13H,1-4H3/b11-7+,12-8+
InChIKeySJDLBYABWDTHIV-MKICQXMISA-N
XLogP2.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate
CID 102189234
methyl 4-[(E)-2-[4-(dimethylamino)phenyl]-2-(4-methoxycarbonylphenyl)ethenyl]benzoate
CID 171662104
methyl (E)-3-[4-[acetyl(methyl)amino]phenyl]prop-2-enoate
CID 132562862
(Z)-3-chloro-4-[4-(dimethylamino)phenyl]but-3-en-2-one
CID 121015192
sodium;(E)-4-[4-(dimethylamino)phenyl]-3-methoxycarbonylbut-3-enoate;ethane
CID 143363746
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
2-[[4-(dimethylamino)phenyl]methylidene]-N,N'-bis(2-methylphenyl)propanediamide
CID 8726729
dipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139645608
4-(3-chloro-2-methylprop-1-enyl)-N,N-dimethylaniline
CID 79322317
2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid
CID 74251589
3-[[4-(dimethylamino)phenyl]methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 132916497
methyl (E)-2-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 10522438

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E,5E)-4-[[4-(dimethylamino)phenyl]methylidene]hepta-2,5-dienedioate?
The IUPAC name of dimethyl (2E,5E)-4-[[4-(dimethylamino)phenyl]methylidene]hepta-2,5-dienedioate (CID 13214379) is dimethyl (2E,5E)-4-[[4-(dimethylamino)phenyl]methylidene]hepta-2,5-dienedioate.
What is the SMILES notation for dimethyl (2E,5E)-4-[[4-(dimethylamino)phenyl]methylidene]hepta-2,5-dienedioate?
The canonical SMILES for dimethyl (2E,5E)-4-[[4-(dimethylamino)phenyl]methylidene]hepta-2,5-dienedioate is COC(=O)/C=C/C(=Cc1ccc(N(C)C)cc1)/C=C/C(=O)OC.
What is the InChIKey of dimethyl (2E,5E)-4-[[4-(dimethylamino)phenyl]methylidene]hepta-2,5-dienedioate?
The InChIKey is SJDLBYABWDTHIV-MKICQXMISA-N. The full InChI is InChI=1S/C18H21NO4/c1-19(2)16-9-5-14(6-10-16)13-15(7-11-17(20)22-3)8-12-18(21)23-4/h5-13H,1-4H3/b11-7+,12-8+.
What are the key properties of dimethyl (2E,5E)-4-[[4-(dimethylamino)phenyl]methylidene]hepta-2,5-dienedioate?
dimethyl (2E,5E)-4-[[4-(dimethylamino)phenyl]methylidene]hepta-2,5-dienedioate has a molecular weight of 315.37 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E,5E)-4-[[4-(dimethylamino)phenyl]methylidene]hepta-2,5-dienedioate is sourced from PubChem (CID 13214379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).