1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)hexyl 2-(4-formamidophenyl)acetate

C29H27NO7 — CID 142627049

IUPAC1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)hexyl 2-(4-formamidophenyl)acetate
SMILESCCCCCC(OC(=O)Cc1ccc(NC=O)cc1)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H27NO7/c1-2-3-4-9-23(37-24(33)14-17-10-12-18(13-11-17)30-16-31)21-15-22(32)25-26(29(21)36)28(35)20-8-6-5-7-19(20)27(25)34/h5-8,10-13,15-16,23,32,36H,2-4,9,14H2,1H3,(H,30,31)
InChIKeyDMJIGCWERAKMQN-UHFFFAOYSA-N
MW501.54 g/mol
LogP4.85
Rot. Bonds10

About 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)hexyl 2-(4-formamidophenyl)acetate

1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)hexyl 2-(4-formamidophenyl)acetate (PubChem CID 142627049) has the molecular formula C29H27NO7 and a molecular weight of 501.54 g/mol. Its IUPAC name is 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)hexyl 2-(4-formamidophenyl)acetate.

Molecular Properties

Compound Name1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)hexyl 2-(4-formamidophenyl)acetate
PubChem CID142627049
Molecular FormulaC29H27NO7
Molecular Weight501.54 g/mol
Exact Mass501.18
IUPAC Name1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)hexyl 2-(4-formamidophenyl)acetate
SMILESCCCCCC(OC(=O)Cc1ccc(NC=O)cc1)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H27NO7/c1-2-3-4-9-23(37-24(33)14-17-10-12-18(13-11-17)30-16-31)21-15-22(32)25-26(29(21)36)28(35)20-8-6-5-7-19(20)27(25)34/h5-8,10-13,15-16,23,32,36H,2-4,9,14H2,1H3,(H,30,31)
InChIKeyDMJIGCWERAKMQN-UHFFFAOYSA-N
XLogP4.85
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)octyl acetate
CID 142627071
1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)tridecyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 10865466
[11-(4-aminocyclohexanecarbonyl)oxy-1,11-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)undecyl] 4-aminocyclohexane-1-carboxylate;hydrochloride
CID 10056716
1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione
CID 12678915
2-(4-formamidophenyl)ethaneperoxoic acid
CID 58762024
2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanoic acid;ethane
CID 70538412
2-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxyhexanoic acid
CID 53241461
1-phenylpropyl 2-phenylacetate
CID 59360641
4-decoxy-1,2-dihydroxyanthracene-9,10-dione
CID 134215182
1,4-dihydroxy-2-[methoxy(propyl)amino]anthracene-9,10-dione
CID 21297122
1-amino-4-hydroxy-2-pentoxyanthracene-9,10-dione
CID 20695780
[(E)-1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butylideneamino] acetate
CID 135528716

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)hexyl 2-(4-formamidophenyl)acetate?
The IUPAC name of 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)hexyl 2-(4-formamidophenyl)acetate (CID 142627049) is 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)hexyl 2-(4-formamidophenyl)acetate.
What is the SMILES notation for 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)hexyl 2-(4-formamidophenyl)acetate?
The canonical SMILES for 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)hexyl 2-(4-formamidophenyl)acetate is CCCCCC(OC(=O)Cc1ccc(NC=O)cc1)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)hexyl 2-(4-formamidophenyl)acetate?
The InChIKey is DMJIGCWERAKMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO7/c1-2-3-4-9-23(37-24(33)14-17-10-12-18(13-11-17)30-16-31)21-15-22(32)25-26(29(21)36)28(35)20-8-6-5-7-19(20)27(25)34/h5-8,10-13,15-16,23,32,36H,2-4,9,14H2,1H3,(H,30,31).
What are the key properties of 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)hexyl 2-(4-formamidophenyl)acetate?
1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)hexyl 2-(4-formamidophenyl)acetate has a molecular weight of 501.54 g/mol, XLogP of 4.85, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)hexyl 2-(4-formamidophenyl)acetate is sourced from PubChem (CID 142627049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).