1-(4-amino-3-ethoxyphenyl)-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one

C23H29NO6 — CID 90906099

IUPAC1-(4-amino-3-ethoxyphenyl)-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one
SMILESCCOc1cc(C(=O)C(=Cc2cc(OC)c(OC)c(OC)c2OC)CC)ccc1N
InChIInChI=1S/C23H29NO6/c1-7-14(20(25)15-9-10-17(24)18(12-15)30-8-2)11-16-13-19(26-3)22(28-5)23(29-6)21(16)27-4/h9-13H,7-8,24H2,1-6H3
InChIKeyTXDDIDRRQKKKGR-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.38
Rot. Bonds10

About 1-(4-amino-3-ethoxyphenyl)-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one

1-(4-amino-3-ethoxyphenyl)-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one (PubChem CID 90906099) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-(4-amino-3-ethoxyphenyl)-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one.

Molecular Properties

Compound Name1-(4-amino-3-ethoxyphenyl)-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one
PubChem CID90906099
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name1-(4-amino-3-ethoxyphenyl)-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one
SMILESCCOc1cc(C(=O)C(=Cc2cc(OC)c(OC)c(OC)c2OC)CC)ccc1N
InChIInChI=1S/C23H29NO6/c1-7-14(20(25)15-9-10-17(24)18(12-15)30-8-2)11-16-13-19(26-3)22(28-5)23(29-6)21(16)27-4/h9-13H,7-8,24H2,1-6H3
InChIKeyTXDDIDRRQKKKGR-UHFFFAOYSA-N
XLogP4.38
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 87978470
(E)-1-(4-amino-3-methoxyphenyl)-2-chloro-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 87980124
1-[4-amino-3-(dimethylamino)phenyl]-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]pentan-1-one
CID 90711635
1-[3-amino-4-(dimethylamino)phenyl]-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]pentan-1-one
CID 90704819
2-ethoxy-4-[(2E)-3-methyl-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butyl]aniline
CID 150311284
(E)-1-(4-amino-3-ethoxyphenyl)-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 87978479
1-[3-amino-4-(dimethylamino)phenyl]-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 91423336
1-[4-amino-3-(dimethylamino)phenyl]-3-methyl-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one
CID 91124138
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
2-[(3-amino-4-ethoxyphenyl)methylidene]-3-methyl-1-(2,3,4,5-tetramethoxyphenyl)butan-1-one
CID 173218308
1-(4-amino-3-ethoxyphenyl)-2-chloro-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 91434404
(2E)-2-[[4-(diethylamino)phenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 70146964

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-ethoxyphenyl)-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one?
The IUPAC name of 1-(4-amino-3-ethoxyphenyl)-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one (CID 90906099) is 1-(4-amino-3-ethoxyphenyl)-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one.
What is the SMILES notation for 1-(4-amino-3-ethoxyphenyl)-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one?
The canonical SMILES for 1-(4-amino-3-ethoxyphenyl)-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one is CCOc1cc(C(=O)C(=Cc2cc(OC)c(OC)c(OC)c2OC)CC)ccc1N.
What is the InChIKey of 1-(4-amino-3-ethoxyphenyl)-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one?
The InChIKey is TXDDIDRRQKKKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-7-14(20(25)15-9-10-17(24)18(12-15)30-8-2)11-16-13-19(26-3)22(28-5)23(29-6)21(16)27-4/h9-13H,7-8,24H2,1-6H3.
What are the key properties of 1-(4-amino-3-ethoxyphenyl)-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one?
1-(4-amino-3-ethoxyphenyl)-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one has a molecular weight of 415.49 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-ethoxyphenyl)-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one is sourced from PubChem (CID 90906099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).