2-prop-2-enoyloxyethyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate

C27H19NO7 — CID 102307663

IUPAC2-prop-2-enoyloxyethyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate
SMILESC=CC(=O)OCCOC(=O)c1ccc(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C27H19NO7/c1-2-22(29)34-14-15-35-27(33)17-12-10-16(11-13-17)26(32)28-21-9-5-8-20-23(21)25(31)19-7-4-3-6-18(19)24(20)30/h2-13H,1,14-15H2,(H,28,32)
InChIKeyKAHBCYSEXHFMPK-UHFFFAOYSA-N
MW469.45 g/mol
LogP3.60
Rot. Bonds7

About 2-prop-2-enoyloxyethyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate

2-prop-2-enoyloxyethyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate (PubChem CID 102307663) has the molecular formula C27H19NO7 and a molecular weight of 469.45 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate
PubChem CID102307663
Molecular FormulaC27H19NO7
Molecular Weight469.45 g/mol
Exact Mass469.12
IUPAC Name2-prop-2-enoyloxyethyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate
SMILESC=CC(=O)OCCOC(=O)c1ccc(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C27H19NO7/c1-2-22(29)34-14-15-35-27(33)17-12-10-16(11-13-17)26(32)28-21-9-5-8-20-23(21)25(31)19-7-4-3-6-18(19)24(20)30/h2-13H,1,14-15H2,(H,28,32)
InChIKeyKAHBCYSEXHFMPK-UHFFFAOYSA-N
XLogP3.60
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate?
The IUPAC name of 2-prop-2-enoyloxyethyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate (CID 102307663) is 2-prop-2-enoyloxyethyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate is C=CC(=O)OCCOC(=O)c1ccc(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 2-prop-2-enoyloxyethyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate?
The InChIKey is KAHBCYSEXHFMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO7/c1-2-22(29)34-14-15-35-27(33)17-12-10-16(11-13-17)26(32)28-21-9-5-8-20-23(21)25(31)19-7-4-3-6-18(19)24(20)30/h2-13H,1,14-15H2,(H,28,32).
What are the key properties of 2-prop-2-enoyloxyethyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate?
2-prop-2-enoyloxyethyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate has a molecular weight of 469.45 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate is sourced from PubChem (CID 102307663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).