2-[[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid

C24H24N2O6 — CID 57282276

IUPAC2-[[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCCC(c1cccc(NC(=O)C2CCCN2C(=O)O)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C24H24N2O6/c1-2-16(20-21(27)17-9-3-4-11-19(17)32-23(20)29)14-7-5-8-15(13-14)25-22(28)18-10-6-12-26(18)24(30)31/h3-5,7-9,11,13,16,18,27H,2,6,10,12H2,1H3,(H,25,28)(H,30,31)
InChIKeyFDYWWBOIVQKOJO-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.12
Rot. Bonds5

About 2-[[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid

2-[[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 57282276) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-[[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID57282276
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name2-[[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCCC(c1cccc(NC(=O)C2CCCN2C(=O)O)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C24H24N2O6/c1-2-16(20-21(27)17-9-3-4-11-19(17)32-23(20)29)14-7-5-8-15(13-14)25-22(28)18-10-6-12-26(18)24(30)31/h3-5,7-9,11,13,16,18,27H,2,6,10,12H2,1H3,(H,25,28)(H,30,31)
InChIKeyFDYWWBOIVQKOJO-UHFFFAOYSA-N
XLogP4.12
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 57282276) is 2-[[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid is CCC(c1cccc(NC(=O)C2CCCN2C(=O)O)c1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 2-[[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is FDYWWBOIVQKOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-2-16(20-21(27)17-9-3-4-11-19(17)32-23(20)29)14-7-5-8-15(13-14)25-22(28)18-10-6-12-26(18)24(30)31/h3-5,7-9,11,13,16,18,27H,2,6,10,12H2,1H3,(H,25,28)(H,30,31).
What are the key properties of 2-[[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
2-[[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 436.46 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 57282276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).