ethyl (E)-4-[(9,10-dioxoanthracen-1-yl)amino]but-2-enoate

C20H17NO4 — CID 67954355

IUPACethyl (E)-4-[(9,10-dioxoanthracen-1-yl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H17NO4/c1-2-25-17(22)11-6-12-21-16-10-5-9-15-18(16)20(24)14-8-4-3-7-13(14)19(15)23/h3-11,21H,2,12H2,1H3/b11-6+
InChIKeyYCCLBFFCMYKLPJ-IZZDOVSWSA-N
MW335.36 g/mol
LogP2.99
Rot. Bonds5

About ethyl (E)-4-[(9,10-dioxoanthracen-1-yl)amino]but-2-enoate

ethyl (E)-4-[(9,10-dioxoanthracen-1-yl)amino]but-2-enoate (PubChem CID 67954355) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is ethyl (E)-4-[(9,10-dioxoanthracen-1-yl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(9,10-dioxoanthracen-1-yl)amino]but-2-enoate
PubChem CID67954355
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Nameethyl (E)-4-[(9,10-dioxoanthracen-1-yl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H17NO4/c1-2-25-17(22)11-6-12-21-16-10-5-9-15-18(16)20(24)14-8-4-3-7-13(14)19(15)23/h3-11,21H,2,12H2,1H3/b11-6+
InChIKeyYCCLBFFCMYKLPJ-IZZDOVSWSA-N
XLogP2.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-(2-bromoanilino)but-2-enoate
CID 80546197
ethyl (E)-4-(2,6-diethylanilino)but-2-enoate
CID 80547769
ethyl (E)-4-(2,6-difluoroanilino)but-2-enoate
CID 80547498
ethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate
CID 91051560
anthracene-9,10-dione;ethyl prop-2-enoate
CID 70637632
methyl N-(9,10-dioxoanthracen-1-yl)carbamate
CID 4161864
ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate
CID 80548099
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-phenylprop-2-enoate
CID 3692079
ethyl (E)-4-(3-methoxyanilino)but-2-enoate
CID 80546156
ethyl (E)-4-(4-tert-butylanilino)but-2-enoate
CID 80546458
ethyl (E)-4-(4-fluoroanilino)but-2-enoate
CID 80546281
1,8-bis(prop-2-enylamino)anthracene-9,10-dione
CID 66781266

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(9,10-dioxoanthracen-1-yl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(9,10-dioxoanthracen-1-yl)amino]but-2-enoate (CID 67954355) is ethyl (E)-4-[(9,10-dioxoanthracen-1-yl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(9,10-dioxoanthracen-1-yl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(9,10-dioxoanthracen-1-yl)amino]but-2-enoate is CCOC(=O)/C=C/CNc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of ethyl (E)-4-[(9,10-dioxoanthracen-1-yl)amino]but-2-enoate?
The InChIKey is YCCLBFFCMYKLPJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H17NO4/c1-2-25-17(22)11-6-12-21-16-10-5-9-15-18(16)20(24)14-8-4-3-7-13(14)19(15)23/h3-11,21H,2,12H2,1H3/b11-6+.
What are the key properties of ethyl (E)-4-[(9,10-dioxoanthracen-1-yl)amino]but-2-enoate?
ethyl (E)-4-[(9,10-dioxoanthracen-1-yl)amino]but-2-enoate has a molecular weight of 335.36 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(9,10-dioxoanthracen-1-yl)amino]but-2-enoate is sourced from PubChem (CID 67954355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).