2-[[1,4-bis(4-methoxyphenyl)-3-(2-oxoethylamino)buta-1,3-dien-2-yl]amino]acetaldehyde

C22H24N2O4 — CID 162820863

IUPAC2-[[1,4-bis(4-methoxyphenyl)-3-(2-oxoethylamino)buta-1,3-dien-2-yl]amino]acetaldehyde
SMILESCOc1ccc(C=C(NCC=O)C(=Cc2ccc(OC)cc2)NCC=O)cc1
InChIInChI=1S/C22H24N2O4/c1-27-19-7-3-17(4-8-19)15-21(23-11-13-25)22(24-12-14-26)16-18-5-9-20(28-2)10-6-18/h3-10,13-16,23-24H,11-12H2,1-2H3
InChIKeyCANFGZPBMRPWIS-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.66
Rot. Bonds11

About 2-[[1,4-bis(4-methoxyphenyl)-3-(2-oxoethylamino)buta-1,3-dien-2-yl]amino]acetaldehyde

2-[[1,4-bis(4-methoxyphenyl)-3-(2-oxoethylamino)buta-1,3-dien-2-yl]amino]acetaldehyde (PubChem CID 162820863) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[[1,4-bis(4-methoxyphenyl)-3-(2-oxoethylamino)buta-1,3-dien-2-yl]amino]acetaldehyde.

Molecular Properties

Compound Name2-[[1,4-bis(4-methoxyphenyl)-3-(2-oxoethylamino)buta-1,3-dien-2-yl]amino]acetaldehyde
PubChem CID162820863
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name2-[[1,4-bis(4-methoxyphenyl)-3-(2-oxoethylamino)buta-1,3-dien-2-yl]amino]acetaldehyde
SMILESCOc1ccc(C=C(NCC=O)C(=Cc2ccc(OC)cc2)NCC=O)cc1
InChIInChI=1S/C22H24N2O4/c1-27-19-7-3-17(4-8-19)15-21(23-11-13-25)22(24-12-14-26)16-18-5-9-20(28-2)10-6-18/h3-10,13-16,23-24H,11-12H2,1-2H3
InChIKeyCANFGZPBMRPWIS-UHFFFAOYSA-N
XLogP2.66
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[3-formamido-1,4-bis(4-methoxyphenyl)buta-1,3-dien-2-yl]formamide
CID 72970930
(2E,3E)-2,3-bis[(4-methoxyphenyl)methylidene]butanedial
CID 12694230
methyl 3-(4-methoxyphenyl)-2-(2-oxoethoxy)prop-2-enoate
CID 141015073
1-[(E)-2-fluoroprop-1-enyl]-4-methoxybenzene
CID 125475931
1-(3-bromo-2-methylprop-1-enyl)-4-methoxybenzene
CID 79323342
(Z)-2-fluoro-3-(4-methoxyphenyl)prop-2-enal
CID 10965119
(E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 6157099
4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 4586282
(Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enal
CID 46183091
4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 46780459
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
(Z)-2-acetamido-N-butyl-3-(4-methoxyphenyl)prop-2-enamide
CID 102005340

Frequently Asked Questions

What is the IUPAC name of 2-[[1,4-bis(4-methoxyphenyl)-3-(2-oxoethylamino)buta-1,3-dien-2-yl]amino]acetaldehyde?
The IUPAC name of 2-[[1,4-bis(4-methoxyphenyl)-3-(2-oxoethylamino)buta-1,3-dien-2-yl]amino]acetaldehyde (CID 162820863) is 2-[[1,4-bis(4-methoxyphenyl)-3-(2-oxoethylamino)buta-1,3-dien-2-yl]amino]acetaldehyde.
What is the SMILES notation for 2-[[1,4-bis(4-methoxyphenyl)-3-(2-oxoethylamino)buta-1,3-dien-2-yl]amino]acetaldehyde?
The canonical SMILES for 2-[[1,4-bis(4-methoxyphenyl)-3-(2-oxoethylamino)buta-1,3-dien-2-yl]amino]acetaldehyde is COc1ccc(C=C(NCC=O)C(=Cc2ccc(OC)cc2)NCC=O)cc1.
What is the InChIKey of 2-[[1,4-bis(4-methoxyphenyl)-3-(2-oxoethylamino)buta-1,3-dien-2-yl]amino]acetaldehyde?
The InChIKey is CANFGZPBMRPWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-27-19-7-3-17(4-8-19)15-21(23-11-13-25)22(24-12-14-26)16-18-5-9-20(28-2)10-6-18/h3-10,13-16,23-24H,11-12H2,1-2H3.
What are the key properties of 2-[[1,4-bis(4-methoxyphenyl)-3-(2-oxoethylamino)buta-1,3-dien-2-yl]amino]acetaldehyde?
2-[[1,4-bis(4-methoxyphenyl)-3-(2-oxoethylamino)buta-1,3-dien-2-yl]amino]acetaldehyde has a molecular weight of 380.44 g/mol, XLogP of 2.66, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,4-bis(4-methoxyphenyl)-3-(2-oxoethylamino)buta-1,3-dien-2-yl]amino]acetaldehyde is sourced from PubChem (CID 162820863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).