(2E,6E)-N-(2-hydroxyethyl)-2,6-dimethyl-8-(3-methyl-1,4-dioxonaphthalen-2-yl)octa-2,6-dienamide

C23H27NO4 — CID 177435488

IUPAC(2E,6E)-N-(2-hydroxyethyl)-2,6-dimethyl-8-(3-methyl-1,4-dioxonaphthalen-2-yl)octa-2,6-dienamide
SMILESCC1=C(C/C=C(\C)CC/C=C(\C)C(=O)NCCO)C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H27NO4/c1-15(7-6-8-16(2)23(28)24-13-14-25)11-12-18-17(3)21(26)19-9-4-5-10-20(19)22(18)27/h4-5,8-11,25H,6-7,12-14H2,1-3H3,(H,24,28)/b15-11+,16-8+
InChIKeyVOKTYYULMGZBBF-ZYHSJPTQSA-N
MW381.47 g/mol
LogP3.55
Rot. Bonds8

About (2E,6E)-N-(2-hydroxyethyl)-2,6-dimethyl-8-(3-methyl-1,4-dioxonaphthalen-2-yl)octa-2,6-dienamide

(2E,6E)-N-(2-hydroxyethyl)-2,6-dimethyl-8-(3-methyl-1,4-dioxonaphthalen-2-yl)octa-2,6-dienamide (PubChem CID 177435488) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (2E,6E)-N-(2-hydroxyethyl)-2,6-dimethyl-8-(3-methyl-1,4-dioxonaphthalen-2-yl)octa-2,6-dienamide.

Molecular Properties

Compound Name(2E,6E)-N-(2-hydroxyethyl)-2,6-dimethyl-8-(3-methyl-1,4-dioxonaphthalen-2-yl)octa-2,6-dienamide
PubChem CID177435488
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(2E,6E)-N-(2-hydroxyethyl)-2,6-dimethyl-8-(3-methyl-1,4-dioxonaphthalen-2-yl)octa-2,6-dienamide
SMILESCC1=C(C/C=C(\C)CC/C=C(\C)C(=O)NCCO)C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H27NO4/c1-15(7-6-8-16(2)23(28)24-13-14-25)11-12-18-17(3)21(26)19-9-4-5-10-20(19)22(18)27/h4-5,8-11,25H,6-7,12-14H2,1-3H3,(H,24,28)/b15-11+,16-8+
InChIKeyVOKTYYULMGZBBF-ZYHSJPTQSA-N
XLogP3.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-N-(2-hydroxyethyl)-2,6-dimethyl-8-(3-methyl-1,4-dioxonaphthalen-2-yl)octa-2,6-dienamide?
The IUPAC name of (2E,6E)-N-(2-hydroxyethyl)-2,6-dimethyl-8-(3-methyl-1,4-dioxonaphthalen-2-yl)octa-2,6-dienamide (CID 177435488) is (2E,6E)-N-(2-hydroxyethyl)-2,6-dimethyl-8-(3-methyl-1,4-dioxonaphthalen-2-yl)octa-2,6-dienamide.
What is the SMILES notation for (2E,6E)-N-(2-hydroxyethyl)-2,6-dimethyl-8-(3-methyl-1,4-dioxonaphthalen-2-yl)octa-2,6-dienamide?
The canonical SMILES for (2E,6E)-N-(2-hydroxyethyl)-2,6-dimethyl-8-(3-methyl-1,4-dioxonaphthalen-2-yl)octa-2,6-dienamide is CC1=C(C/C=C(\C)CC/C=C(\C)C(=O)NCCO)C(=O)c2ccccc2C1=O.
What is the InChIKey of (2E,6E)-N-(2-hydroxyethyl)-2,6-dimethyl-8-(3-methyl-1,4-dioxonaphthalen-2-yl)octa-2,6-dienamide?
The InChIKey is VOKTYYULMGZBBF-ZYHSJPTQSA-N. The full InChI is InChI=1S/C23H27NO4/c1-15(7-6-8-16(2)23(28)24-13-14-25)11-12-18-17(3)21(26)19-9-4-5-10-20(19)22(18)27/h4-5,8-11,25H,6-7,12-14H2,1-3H3,(H,24,28)/b15-11+,16-8+.
What are the key properties of (2E,6E)-N-(2-hydroxyethyl)-2,6-dimethyl-8-(3-methyl-1,4-dioxonaphthalen-2-yl)octa-2,6-dienamide?
(2E,6E)-N-(2-hydroxyethyl)-2,6-dimethyl-8-(3-methyl-1,4-dioxonaphthalen-2-yl)octa-2,6-dienamide has a molecular weight of 381.47 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-N-(2-hydroxyethyl)-2,6-dimethyl-8-(3-methyl-1,4-dioxonaphthalen-2-yl)octa-2,6-dienamide is sourced from PubChem (CID 177435488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).