(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(9H-xanthen-9-yl)prop-2-enamide

C25H22N2O5 — CID 56547609

IUPAC(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(9H-xanthen-9-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC2c3ccccc3Oc3ccccc32)ccc1OCC(N)=O
InChIInChI=1S/C25H22N2O5/c1-30-22-14-16(10-12-21(22)31-15-23(26)28)11-13-24(29)27-25-17-6-2-4-8-19(17)32-20-9-5-3-7-18(20)25/h2-14,25H,15H2,1H3,(H2,26,28)(H,27,29)/b13-11+
InChIKeyWMMFVSIECJOPQA-ACCUITESSA-N
MW430.46 g/mol
LogP3.58
Rot. Bonds7

About (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(9H-xanthen-9-yl)prop-2-enamide

(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(9H-xanthen-9-yl)prop-2-enamide (PubChem CID 56547609) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(9H-xanthen-9-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(9H-xanthen-9-yl)prop-2-enamide
PubChem CID56547609
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(9H-xanthen-9-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC2c3ccccc3Oc3ccccc32)ccc1OCC(N)=O
InChIInChI=1S/C25H22N2O5/c1-30-22-14-16(10-12-21(22)31-15-23(26)28)11-13-24(29)27-25-17-6-2-4-8-19(17)32-20-9-5-3-7-18(20)25/h2-14,25H,15H2,1H3,(H2,26,28)(H,27,29)/b13-11+
InChIKeyWMMFVSIECJOPQA-ACCUITESSA-N
XLogP3.58
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(1,1-diphenylethyl)prop-2-enamide
CID 56523661
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 39449474
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-dibenzofuran-3-ylprop-2-enamide
CID 60553556
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 36676916
(E)-N-(1-adamantyl)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enamide
CID 36675680
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide
CID 36679091
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9456421
(E)-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 6366846
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide
CID 55992224
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-benzylpyrazol-3-yl)prop-2-enamide
CID 55432950
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-3-(4-butoxy-3-methoxyphenyl)prop-2-enamide
CID 55744196

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(9H-xanthen-9-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(9H-xanthen-9-yl)prop-2-enamide (CID 56547609) is (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(9H-xanthen-9-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(9H-xanthen-9-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(9H-xanthen-9-yl)prop-2-enamide is COc1cc(/C=C/C(=O)NC2c3ccccc3Oc3ccccc32)ccc1OCC(N)=O.
What is the InChIKey of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(9H-xanthen-9-yl)prop-2-enamide?
The InChIKey is WMMFVSIECJOPQA-ACCUITESSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-30-22-14-16(10-12-21(22)31-15-23(26)28)11-13-24(29)27-25-17-6-2-4-8-19(17)32-20-9-5-3-7-18(20)25/h2-14,25H,15H2,1H3,(H2,26,28)(H,27,29)/b13-11+.
What are the key properties of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(9H-xanthen-9-yl)prop-2-enamide?
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(9H-xanthen-9-yl)prop-2-enamide has a molecular weight of 430.46 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(9H-xanthen-9-yl)prop-2-enamide is sourced from PubChem (CID 56547609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).