1-[1-[9,10-dioxo-8-[1-(phenylcarbamoylamino)ethoxy]anthracen-1-yl]oxyethyl]-3-phenylurea

C32H28N4O6 — CID 90339441

IUPAC1-[1-[9,10-dioxo-8-[1-(phenylcarbamoylamino)ethoxy]anthracen-1-yl]oxyethyl]-3-phenylurea
SMILESCC(NC(=O)Nc1ccccc1)Oc1cccc2c1C(=O)c1c(OC(C)NC(=O)Nc3ccccc3)cccc1C2=O
InChIInChI=1S/C32H28N4O6/c1-19(33-31(39)35-21-11-5-3-6-12-21)41-25-17-9-15-23-27(25)30(38)28-24(29(23)37)16-10-18-26(28)42-20(2)34-32(40)36-22-13-7-4-8-14-22/h3-20H,1-2H3,(H2,33,35,39)(H2,34,36,40)
InChIKeyWLPDSXZPFOVCOF-UHFFFAOYSA-N
MW564.60 g/mol
LogP5.55
Rot. Bonds8

About 1-[1-[9,10-dioxo-8-[1-(phenylcarbamoylamino)ethoxy]anthracen-1-yl]oxyethyl]-3-phenylurea

1-[1-[9,10-dioxo-8-[1-(phenylcarbamoylamino)ethoxy]anthracen-1-yl]oxyethyl]-3-phenylurea (PubChem CID 90339441) has the molecular formula C32H28N4O6 and a molecular weight of 564.60 g/mol. Its IUPAC name is 1-[1-[9,10-dioxo-8-[1-(phenylcarbamoylamino)ethoxy]anthracen-1-yl]oxyethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-[9,10-dioxo-8-[1-(phenylcarbamoylamino)ethoxy]anthracen-1-yl]oxyethyl]-3-phenylurea
PubChem CID90339441
Molecular FormulaC32H28N4O6
Molecular Weight564.60 g/mol
Exact Mass564.20
IUPAC Name1-[1-[9,10-dioxo-8-[1-(phenylcarbamoylamino)ethoxy]anthracen-1-yl]oxyethyl]-3-phenylurea
SMILESCC(NC(=O)Nc1ccccc1)Oc1cccc2c1C(=O)c1c(OC(C)NC(=O)Nc3ccccc3)cccc1C2=O
InChIInChI=1S/C32H28N4O6/c1-19(33-31(39)35-21-11-5-3-6-12-21)41-25-17-9-15-23-27(25)30(38)28-24(29(23)37)16-10-18-26(28)42-20(2)34-32(40)36-22-13-7-4-8-14-22/h3-20H,1-2H3,(H2,33,35,39)(H2,34,36,40)
InChIKeyWLPDSXZPFOVCOF-UHFFFAOYSA-N
XLogP5.55
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
CID 108878820
1-[1-(2-propan-2-ylphenoxy)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108878902
1-(9,10-dioxoanthracen-2-yl)-3-phenylurea
CID 14250673
methyl (9-oxofluoren-4-yl) carbonate
CID 67416838
methyl 2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]-3-methylbutanoate
CID 4839814
N-[4,5-bis(3-methylbutoxy)-9,10-dioxoanthracen-2-yl]propanamide
CID 158910045
2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid
CID 4966865
N-[2-(2-methoxyphenyl)ethyl]-2-(phenylcarbamoylamino)propanamide
CID 78778978
1-(1-aminopropan-2-yl)-3-phenylurea
CID 23364218
1-[(1S)-2-methyl-1-phenylpropyl]-3-phenylurea
CID 27734199
1-(4-hydroxybutan-2-yl)-3-phenylurea
CID 78998445
1-but-3-yn-2-yl-3-phenylurea
CID 114419037

Frequently Asked Questions

What is the IUPAC name of 1-[1-[9,10-dioxo-8-[1-(phenylcarbamoylamino)ethoxy]anthracen-1-yl]oxyethyl]-3-phenylurea?
The IUPAC name of 1-[1-[9,10-dioxo-8-[1-(phenylcarbamoylamino)ethoxy]anthracen-1-yl]oxyethyl]-3-phenylurea (CID 90339441) is 1-[1-[9,10-dioxo-8-[1-(phenylcarbamoylamino)ethoxy]anthracen-1-yl]oxyethyl]-3-phenylurea.
What is the SMILES notation for 1-[1-[9,10-dioxo-8-[1-(phenylcarbamoylamino)ethoxy]anthracen-1-yl]oxyethyl]-3-phenylurea?
The canonical SMILES for 1-[1-[9,10-dioxo-8-[1-(phenylcarbamoylamino)ethoxy]anthracen-1-yl]oxyethyl]-3-phenylurea is CC(NC(=O)Nc1ccccc1)Oc1cccc2c1C(=O)c1c(OC(C)NC(=O)Nc3ccccc3)cccc1C2=O.
What is the InChIKey of 1-[1-[9,10-dioxo-8-[1-(phenylcarbamoylamino)ethoxy]anthracen-1-yl]oxyethyl]-3-phenylurea?
The InChIKey is WLPDSXZPFOVCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O6/c1-19(33-31(39)35-21-11-5-3-6-12-21)41-25-17-9-15-23-27(25)30(38)28-24(29(23)37)16-10-18-26(28)42-20(2)34-32(40)36-22-13-7-4-8-14-22/h3-20H,1-2H3,(H2,33,35,39)(H2,34,36,40).
What are the key properties of 1-[1-[9,10-dioxo-8-[1-(phenylcarbamoylamino)ethoxy]anthracen-1-yl]oxyethyl]-3-phenylurea?
1-[1-[9,10-dioxo-8-[1-(phenylcarbamoylamino)ethoxy]anthracen-1-yl]oxyethyl]-3-phenylurea has a molecular weight of 564.60 g/mol, XLogP of 5.55, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[9,10-dioxo-8-[1-(phenylcarbamoylamino)ethoxy]anthracen-1-yl]oxyethyl]-3-phenylurea is sourced from PubChem (CID 90339441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).