2-[4-[[5-[4-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]-9,10-dioxoanthracen-1-yl]amino]phenyl]ethyl 2-methylprop-2-enoate

C38H34N2O6 — CID 163586130

IUPAC2-[4-[[5-[4-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]-9,10-dioxoanthracen-1-yl]amino]phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1ccc(Nc2cccc3c2C(=O)c2cccc(Nc4ccc(CCOC(=O)C(=C)C)cc4)c2C3=O)cc1
InChIInChI=1S/C38H34N2O6/c1-23(2)37(43)45-21-19-25-11-15-27(16-12-25)39-31-9-5-7-29-33(31)35(41)30-8-6-10-32(34(30)36(29)42)40-28-17-13-26(14-18-28)20-22-46-38(44)24(3)4/h5-18,39-40H,1,3,19-22H2,2,4H3
InChIKeyYMOGRUUUEQEQEQ-UHFFFAOYSA-N
MW614.70 g/mol
LogP7.27
Rot. Bonds12

About 2-[4-[[5-[4-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]-9,10-dioxoanthracen-1-yl]amino]phenyl]ethyl 2-methylprop-2-enoate

2-[4-[[5-[4-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]-9,10-dioxoanthracen-1-yl]amino]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 163586130) has the molecular formula C38H34N2O6 and a molecular weight of 614.70 g/mol. Its IUPAC name is 2-[4-[[5-[4-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]-9,10-dioxoanthracen-1-yl]amino]phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[[5-[4-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]-9,10-dioxoanthracen-1-yl]amino]phenyl]ethyl 2-methylprop-2-enoate
PubChem CID163586130
Molecular FormulaC38H34N2O6
Molecular Weight614.70 g/mol
Exact Mass614.24
IUPAC Name2-[4-[[5-[4-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]-9,10-dioxoanthracen-1-yl]amino]phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1ccc(Nc2cccc3c2C(=O)c2cccc(Nc4ccc(CCOC(=O)C(=C)C)cc4)c2C3=O)cc1
InChIInChI=1S/C38H34N2O6/c1-23(2)37(43)45-21-19-25-11-15-27(16-12-25)39-31-9-5-7-29-33(31)35(41)30-8-6-10-32(34(30)36(29)42)40-28-17-13-26(14-18-28)20-22-46-38(44)24(3)4/h5-18,39-40H,1,3,19-22H2,2,4H3
InChIKeyYMOGRUUUEQEQEQ-UHFFFAOYSA-N
XLogP7.27
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 89029395
1,8-bis(4-dodecylanilino)anthracene-9,10-dione
CID 5463778
CID 175978198
CID 175978198
2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate
CID 170165738
2-(4-formylphenyl)ethyl 2-methylprop-2-enoate
CID 132521284
2-[4-(diethylamino)phenyl]ethyl 2-methylprop-2-enoate
CID 150471657
1,8-bis(4-methoxyanilino)anthracene-9,10-dione
CID 22756934
bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate
CID 129197747
2-[(4-ethylphenyl)carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 155719005
2-[2-(4-methylphenyl)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58004900
2-[3,4-bis(sulfanyl)phenyl]ethyl 2-methylprop-2-enoate
CID 129175213
1-amino-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione
CID 142876904

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[4-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]-9,10-dioxoanthracen-1-yl]amino]phenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[[5-[4-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]-9,10-dioxoanthracen-1-yl]amino]phenyl]ethyl 2-methylprop-2-enoate (CID 163586130) is 2-[4-[[5-[4-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]-9,10-dioxoanthracen-1-yl]amino]phenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[[5-[4-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]-9,10-dioxoanthracen-1-yl]amino]phenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[[5-[4-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]-9,10-dioxoanthracen-1-yl]amino]phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1ccc(Nc2cccc3c2C(=O)c2cccc(Nc4ccc(CCOC(=O)C(=C)C)cc4)c2C3=O)cc1.
What is the InChIKey of 2-[4-[[5-[4-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]-9,10-dioxoanthracen-1-yl]amino]phenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is YMOGRUUUEQEQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O6/c1-23(2)37(43)45-21-19-25-11-15-27(16-12-25)39-31-9-5-7-29-33(31)35(41)30-8-6-10-32(34(30)36(29)42)40-28-17-13-26(14-18-28)20-22-46-38(44)24(3)4/h5-18,39-40H,1,3,19-22H2,2,4H3.
What are the key properties of 2-[4-[[5-[4-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]-9,10-dioxoanthracen-1-yl]amino]phenyl]ethyl 2-methylprop-2-enoate?
2-[4-[[5-[4-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]-9,10-dioxoanthracen-1-yl]amino]phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 614.70 g/mol, XLogP of 7.27, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[4-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]-9,10-dioxoanthracen-1-yl]amino]phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 163586130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).