(5E)-3-[4-[ethyl(2-methoxyethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione

C23H23NO6 — CID 118421960

IUPAC(5E)-3-[4-[ethyl(2-methoxyethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione
SMILESC=c1cc/c(=C2\C(=O)C(=O)C(c3ccc(N(CC)CCOC)cc3O)=C2O)c(O)c1
InChIInChI=1S/C23H23NO6/c1-4-24(9-10-30-3)14-6-8-16(18(26)12-14)20-21(27)19(22(28)23(20)29)15-7-5-13(2)11-17(15)25/h5-8,11-12,25-27H,2,4,9-10H2,1,3H3/b19-15+
InChIKeyRTOJSECVUXZOKD-XDJHFCHBSA-N
MW409.44 g/mol
LogP1.25
Rot. Bonds6

About (5E)-3-[4-[ethyl(2-methoxyethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione

(5E)-3-[4-[ethyl(2-methoxyethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione (PubChem CID 118421960) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is (5E)-3-[4-[ethyl(2-methoxyethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione.

Molecular Properties

Compound Name(5E)-3-[4-[ethyl(2-methoxyethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione
PubChem CID118421960
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name(5E)-3-[4-[ethyl(2-methoxyethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione
SMILESC=c1cc/c(=C2\C(=O)C(=O)C(c3ccc(N(CC)CCOC)cc3O)=C2O)c(O)c1
InChIInChI=1S/C23H23NO6/c1-4-24(9-10-30-3)14-6-8-16(18(26)12-14)20-21(27)19(22(28)23(20)29)15-7-5-13(2)11-17(15)25/h5-8,11-12,25-27H,2,4,9-10H2,1,3H3/b19-15+
InChIKeyRTOJSECVUXZOKD-XDJHFCHBSA-N
XLogP1.25
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dimethylamino)-2-hydroxyphenyl]-3-hydroxy-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclobut-2-en-1-one
CID 54252198
N-[5-(dibutylamino)-2-[(3E)-2-hydroxy-3-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-4-oxocyclobuten-1-yl]phenyl]acetamide
CID 136988283
ethyl-[4-[3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[2-(2-hydroxyethoxy)ethyl]azanium
CID 78001449
1-[4-[ethyl(2-methoxyethyl)amino]phenyl]ethanone
CID 61446564
(6Z)-3-(diethylamino)-6-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
CID 6193928
2-[N-ethyl-4-[3-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxyanilino]ethyl cyclopentanecarboxylate
CID 162287920
(4E)-2-[4-[(4-cyclopentyl-4-oxobutyl)-ethylamino]-2-hydroxyphenyl]-4-(4,5-diethyl-3-methylpyrrol-2-ylidene)-3-hydroxycyclobut-2-en-1-one
CID 162464852
3-N-ethyl-3-N-(2-methoxyethyl)benzene-1,3-diamine
CID 61444424
2,4-bis[4-[ethyl(2-methoxyethyl)amino]phenyl]pentan-3-one
CID 174404931
methyl 3-[4-[(3E)-3-[4-[bis(3-methoxy-3-oxopropyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 71732715
1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine
CID 106751571
2,4-bis[4-[bis[2-(2-methoxyethoxy)ethyl]amino]phenyl]cyclobuta-1,3-diene-1,3-diol
CID 102029569

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[4-[ethyl(2-methoxyethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione?
The IUPAC name of (5E)-3-[4-[ethyl(2-methoxyethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione (CID 118421960) is (5E)-3-[4-[ethyl(2-methoxyethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione.
What is the SMILES notation for (5E)-3-[4-[ethyl(2-methoxyethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione?
The canonical SMILES for (5E)-3-[4-[ethyl(2-methoxyethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione is C=c1cc/c(=C2\C(=O)C(=O)C(c3ccc(N(CC)CCOC)cc3O)=C2O)c(O)c1.
What is the InChIKey of (5E)-3-[4-[ethyl(2-methoxyethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione?
The InChIKey is RTOJSECVUXZOKD-XDJHFCHBSA-N. The full InChI is InChI=1S/C23H23NO6/c1-4-24(9-10-30-3)14-6-8-16(18(26)12-14)20-21(27)19(22(28)23(20)29)15-7-5-13(2)11-17(15)25/h5-8,11-12,25-27H,2,4,9-10H2,1,3H3/b19-15+.
What are the key properties of (5E)-3-[4-[ethyl(2-methoxyethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione?
(5E)-3-[4-[ethyl(2-methoxyethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione has a molecular weight of 409.44 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[4-[ethyl(2-methoxyethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione is sourced from PubChem (CID 118421960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).