2-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[2-(4-methylbenzoyl)oxyethyl]anilino]ethyl 4-methylbenzoate

C45H37NO10 — CID 54735079

IUPAC2-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[2-(4-methylbenzoyl)oxyethyl]anilino]ethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCN(CCOC(=O)c2ccc(C)cc2)c2ccc(C(c3c(O)c4ccccc4oc3=O)c3c(O)c4ccccc4oc3=O)cc2)cc1
InChIInChI=1S/C45H37NO10/c1-27-11-15-30(16-12-27)42(49)53-25-23-46(24-26-54-43(50)31-17-13-28(2)14-18-31)32-21-19-29(20-22-32)37(38-40(47)33-7-3-5-9-35(33)55-44(38)51)39-41(48)34-8-4-6-10-36(34)56-45(39)52/h3-22,37,47-48H,23-26H2,1-2H3
InChIKeyXUCGKCPVJIVIDB-UHFFFAOYSA-N
MW751.79 g/mol
LogP7.63
Rot. Bonds12

About 2-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[2-(4-methylbenzoyl)oxyethyl]anilino]ethyl 4-methylbenzoate

2-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[2-(4-methylbenzoyl)oxyethyl]anilino]ethyl 4-methylbenzoate (PubChem CID 54735079) has the molecular formula C45H37NO10 and a molecular weight of 751.79 g/mol. Its IUPAC name is 2-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[2-(4-methylbenzoyl)oxyethyl]anilino]ethyl 4-methylbenzoate.

Molecular Properties

Compound Name2-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[2-(4-methylbenzoyl)oxyethyl]anilino]ethyl 4-methylbenzoate
PubChem CID54735079
Molecular FormulaC45H37NO10
Molecular Weight751.79 g/mol
Exact Mass751.24
IUPAC Name2-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[2-(4-methylbenzoyl)oxyethyl]anilino]ethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCN(CCOC(=O)c2ccc(C)cc2)c2ccc(C(c3c(O)c4ccccc4oc3=O)c3c(O)c4ccccc4oc3=O)cc2)cc1
InChIInChI=1S/C45H37NO10/c1-27-11-15-30(16-12-27)42(49)53-25-23-46(24-26-54-43(50)31-17-13-28(2)14-18-31)32-21-19-29(20-22-32)37(38-40(47)33-7-3-5-9-35(33)55-44(38)51)39-41(48)34-8-4-6-10-36(34)56-45(39)52/h3-22,37,47-48H,23-26H2,1-2H3
InChIKeyXUCGKCPVJIVIDB-UHFFFAOYSA-N
XLogP7.63
TPSA156.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.79
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[2-(4-methylbenzoyl)oxyethyl]anilino]ethyl 4-methylbenzoate?
The IUPAC name of 2-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[2-(4-methylbenzoyl)oxyethyl]anilino]ethyl 4-methylbenzoate (CID 54735079) is 2-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[2-(4-methylbenzoyl)oxyethyl]anilino]ethyl 4-methylbenzoate.
What is the SMILES notation for 2-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[2-(4-methylbenzoyl)oxyethyl]anilino]ethyl 4-methylbenzoate?
The canonical SMILES for 2-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[2-(4-methylbenzoyl)oxyethyl]anilino]ethyl 4-methylbenzoate is Cc1ccc(C(=O)OCCN(CCOC(=O)c2ccc(C)cc2)c2ccc(C(c3c(O)c4ccccc4oc3=O)c3c(O)c4ccccc4oc3=O)cc2)cc1.
What is the InChIKey of 2-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[2-(4-methylbenzoyl)oxyethyl]anilino]ethyl 4-methylbenzoate?
The InChIKey is XUCGKCPVJIVIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37NO10/c1-27-11-15-30(16-12-27)42(49)53-25-23-46(24-26-54-43(50)31-17-13-28(2)14-18-31)32-21-19-29(20-22-32)37(38-40(47)33-7-3-5-9-35(33)55-44(38)51)39-41(48)34-8-4-6-10-36(34)56-45(39)52/h3-22,37,47-48H,23-26H2,1-2H3.
What are the key properties of 2-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[2-(4-methylbenzoyl)oxyethyl]anilino]ethyl 4-methylbenzoate?
2-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[2-(4-methylbenzoyl)oxyethyl]anilino]ethyl 4-methylbenzoate has a molecular weight of 751.79 g/mol, XLogP of 7.63, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[2-(4-methylbenzoyl)oxyethyl]anilino]ethyl 4-methylbenzoate is sourced from PubChem (CID 54735079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).