1-(9,10-dioxoanthracen-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

C27H24N2O3 — CID 59816790

IUPAC1-(9,10-dioxoanthracen-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C27H24N2O3/c1-16(2)17-8-7-9-18(14-17)27(3,4)29-26(32)28-19-12-13-22-23(15-19)25(31)21-11-6-5-10-20(21)24(22)30/h5-15H,1H2,2-4H3,(H2,28,29,32)
InChIKeySXVFAONIYMFDPX-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.55
Rot. Bonds4

About 1-(9,10-dioxoanthracen-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

1-(9,10-dioxoanthracen-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (PubChem CID 59816790) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-(9,10-dioxoanthracen-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(9,10-dioxoanthracen-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
PubChem CID59816790
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name1-(9,10-dioxoanthracen-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C27H24N2O3/c1-16(2)17-8-7-9-18(14-17)27(3,4)29-26(32)28-19-12-13-22-23(15-19)25(31)21-11-6-5-10-20(21)24(22)30/h5-15H,1H2,2-4H3,(H2,28,29,32)
InChIKeySXVFAONIYMFDPX-UHFFFAOYSA-N
XLogP5.55
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 71462576
1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 118001195
3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 89031587
4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 788063
1-[4-(difluoromethylsulfanyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 2308142
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzoyl]amino]urea
CID 4246352
2-chloro-N,N-di(propan-2-yl)-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 73296950
1-(2H-benzotriazol-5-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;ethane
CID 144576138
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-pyrimidin-2-ylurea
CID 2312275
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-quinolin-2-ylurea
CID 67473072
2-[2-chloro-4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]phenoxy]-N-hydroxyacetamide
CID 146637053
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-(1H-pyrazol-5-yl)urea
CID 112519931

Frequently Asked Questions

What is the IUPAC name of 1-(9,10-dioxoanthracen-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The IUPAC name of 1-(9,10-dioxoanthracen-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (CID 59816790) is 1-(9,10-dioxoanthracen-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.
What is the SMILES notation for 1-(9,10-dioxoanthracen-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The canonical SMILES for 1-(9,10-dioxoanthracen-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of 1-(9,10-dioxoanthracen-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The InChIKey is SXVFAONIYMFDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-16(2)17-8-7-9-18(14-17)27(3,4)29-26(32)28-19-12-13-22-23(15-19)25(31)21-11-6-5-10-20(21)24(22)30/h5-15H,1H2,2-4H3,(H2,28,29,32).
What are the key properties of 1-(9,10-dioxoanthracen-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
1-(9,10-dioxoanthracen-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea has a molecular weight of 424.50 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,10-dioxoanthracen-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is sourced from PubChem (CID 59816790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).