5,8-dihydroxy-2-(4-octoxyanilino)naphthalene-1,4-dione

C24H27NO5 — CID 54217766

IUPAC5,8-dihydroxy-2-(4-octoxyanilino)naphthalene-1,4-dione
SMILESCCCCCCCCOc1ccc(NC2=CC(=O)c3c(O)ccc(O)c3C2=O)cc1
InChIInChI=1S/C24H27NO5/c1-2-3-4-5-6-7-14-30-17-10-8-16(9-11-17)25-18-15-21(28)22-19(26)12-13-20(27)23(22)24(18)29/h8-13,15,25-27H,2-7,14H2,1H3
InChIKeyQAKBMTXRROZZIA-UHFFFAOYSA-N
MW409.48 g/mol
LogP5.21
Rot. Bonds10

About 5,8-dihydroxy-2-(4-octoxyanilino)naphthalene-1,4-dione

5,8-dihydroxy-2-(4-octoxyanilino)naphthalene-1,4-dione (PubChem CID 54217766) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 5,8-dihydroxy-2-(4-octoxyanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name5,8-dihydroxy-2-(4-octoxyanilino)naphthalene-1,4-dione
PubChem CID54217766
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name5,8-dihydroxy-2-(4-octoxyanilino)naphthalene-1,4-dione
SMILESCCCCCCCCOc1ccc(NC2=CC(=O)c3c(O)ccc(O)c3C2=O)cc1
InChIInChI=1S/C24H27NO5/c1-2-3-4-5-6-7-14-30-17-10-8-16(9-11-17)25-18-15-21(28)22-19(26)12-13-20(27)23(22)24(18)29/h8-13,15,25-27H,2-7,14H2,1H3
InChIKeyQAKBMTXRROZZIA-UHFFFAOYSA-N
XLogP5.21
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.48
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-decoxy-N-(4-decoxyphenyl)aniline
CID 19796048
4-(4-tetradecoxyanilino)phenol
CID 174780996
N-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide
CID 71344674
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
N-(4-octadecoxyphenyl)-N'-(3,4,5-trihydroxyphenyl)propanediamide
CID 18983744
4-hexoxy-N-methylaniline
CID 54803445
4-octadecoxyphenol
CID 22179059
3-(4-pentoxyanilino)cyclohex-2-en-1-one
CID 3252186
1,4-dipentoxybenzene
CID 18314717
4-hexoxybenzene-1,2-diol
CID 23459322
N-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide
CID 18983779

Frequently Asked Questions

What is the IUPAC name of 5,8-dihydroxy-2-(4-octoxyanilino)naphthalene-1,4-dione?
The IUPAC name of 5,8-dihydroxy-2-(4-octoxyanilino)naphthalene-1,4-dione (CID 54217766) is 5,8-dihydroxy-2-(4-octoxyanilino)naphthalene-1,4-dione.
What is the SMILES notation for 5,8-dihydroxy-2-(4-octoxyanilino)naphthalene-1,4-dione?
The canonical SMILES for 5,8-dihydroxy-2-(4-octoxyanilino)naphthalene-1,4-dione is CCCCCCCCOc1ccc(NC2=CC(=O)c3c(O)ccc(O)c3C2=O)cc1.
What is the InChIKey of 5,8-dihydroxy-2-(4-octoxyanilino)naphthalene-1,4-dione?
The InChIKey is QAKBMTXRROZZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-2-3-4-5-6-7-14-30-17-10-8-16(9-11-17)25-18-15-21(28)22-19(26)12-13-20(27)23(22)24(18)29/h8-13,15,25-27H,2-7,14H2,1H3.
What are the key properties of 5,8-dihydroxy-2-(4-octoxyanilino)naphthalene-1,4-dione?
5,8-dihydroxy-2-(4-octoxyanilino)naphthalene-1,4-dione has a molecular weight of 409.48 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydroxy-2-(4-octoxyanilino)naphthalene-1,4-dione is sourced from PubChem (CID 54217766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).