4-[ethyl(methyl)amino]-1-[3-[4-[ethyl(methyl)amino]-2-hydroxynaphthalen-1-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-one

C30H28N2O4 — CID 174145743

IUPAC4-[ethyl(methyl)amino]-1-[3-[4-[ethyl(methyl)amino]-2-hydroxynaphthalen-1-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-one
SMILESCCN(C)C1=CC(=O)C(=C2C(=O)C(c3c(O)cc(N(C)CC)c4ccccc34)=C2O)c2ccccc21
InChIInChI=1S/C30H28N2O4/c1-5-31(3)21-15-23(33)25(19-13-9-7-11-17(19)21)27-29(35)28(30(27)36)26-20-14-10-8-12-18(20)22(16-24(26)34)32(4)6-2/h7-16,33,35H,5-6H2,1-4H3
InChIKeyWFUZGQQRZZIUAU-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.18
Rot. Bonds5

About 4-[ethyl(methyl)amino]-1-[3-[4-[ethyl(methyl)amino]-2-hydroxynaphthalen-1-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-one

4-[ethyl(methyl)amino]-1-[3-[4-[ethyl(methyl)amino]-2-hydroxynaphthalen-1-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-one (PubChem CID 174145743) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is 4-[ethyl(methyl)amino]-1-[3-[4-[ethyl(methyl)amino]-2-hydroxynaphthalen-1-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-one.

Molecular Properties

Compound Name4-[ethyl(methyl)amino]-1-[3-[4-[ethyl(methyl)amino]-2-hydroxynaphthalen-1-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-one
PubChem CID174145743
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Name4-[ethyl(methyl)amino]-1-[3-[4-[ethyl(methyl)amino]-2-hydroxynaphthalen-1-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-one
SMILESCCN(C)C1=CC(=O)C(=C2C(=O)C(c3c(O)cc(N(C)CC)c4ccccc34)=C2O)c2ccccc21
InChIInChI=1S/C30H28N2O4/c1-5-31(3)21-15-23(33)25(19-13-9-7-11-17(19)21)27-29(35)28(30(27)36)26-20-14-10-8-12-18(20)22(16-24(26)34)32(4)6-2/h7-16,33,35H,5-6H2,1-4H3
InChIKeyWFUZGQQRZZIUAU-UHFFFAOYSA-N
XLogP5.18
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(methyl)amino]-1-[3-[4-[ethyl(methyl)amino]-2-hydroxynaphthalen-1-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-one?
The IUPAC name of 4-[ethyl(methyl)amino]-1-[3-[4-[ethyl(methyl)amino]-2-hydroxynaphthalen-1-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-one (CID 174145743) is 4-[ethyl(methyl)amino]-1-[3-[4-[ethyl(methyl)amino]-2-hydroxynaphthalen-1-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-one.
What is the SMILES notation for 4-[ethyl(methyl)amino]-1-[3-[4-[ethyl(methyl)amino]-2-hydroxynaphthalen-1-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-one?
The canonical SMILES for 4-[ethyl(methyl)amino]-1-[3-[4-[ethyl(methyl)amino]-2-hydroxynaphthalen-1-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-one is CCN(C)C1=CC(=O)C(=C2C(=O)C(c3c(O)cc(N(C)CC)c4ccccc34)=C2O)c2ccccc21.
What is the InChIKey of 4-[ethyl(methyl)amino]-1-[3-[4-[ethyl(methyl)amino]-2-hydroxynaphthalen-1-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-one?
The InChIKey is WFUZGQQRZZIUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-5-31(3)21-15-23(33)25(19-13-9-7-11-17(19)21)27-29(35)28(30(27)36)26-20-14-10-8-12-18(20)22(16-24(26)34)32(4)6-2/h7-16,33,35H,5-6H2,1-4H3.
What are the key properties of 4-[ethyl(methyl)amino]-1-[3-[4-[ethyl(methyl)amino]-2-hydroxynaphthalen-1-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-one?
4-[ethyl(methyl)amino]-1-[3-[4-[ethyl(methyl)amino]-2-hydroxynaphthalen-1-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-one has a molecular weight of 480.56 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(methyl)amino]-1-[3-[4-[ethyl(methyl)amino]-2-hydroxynaphthalen-1-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-one is sourced from PubChem (CID 174145743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).