2-[2,5-dioxo-4-(9H-xanthen-9-ylmethyl)imidazolidin-4-yl]cyclopropane-1-carboxylic acid

C21H18N2O5 — CID 77321092

IUPAC2-[2,5-dioxo-4-(9H-xanthen-9-ylmethyl)imidazolidin-4-yl]cyclopropane-1-carboxylic acid
SMILESO=C1NC(=O)C(CC2c3ccccc3Oc3ccccc32)(C2CC2C(=O)O)N1
InChIInChI=1S/C21H18N2O5/c24-18(25)13-9-15(13)21(19(26)22-20(27)23-21)10-14-11-5-1-3-7-16(11)28-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10H2,(H,24,25)(H2,22,23,26,27)
InChIKeyVTOCAUACMIVXNA-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.61
Rot. Bonds4

About 2-[2,5-dioxo-4-(9H-xanthen-9-ylmethyl)imidazolidin-4-yl]cyclopropane-1-carboxylic acid

2-[2,5-dioxo-4-(9H-xanthen-9-ylmethyl)imidazolidin-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 77321092) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[2,5-dioxo-4-(9H-xanthen-9-ylmethyl)imidazolidin-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2,5-dioxo-4-(9H-xanthen-9-ylmethyl)imidazolidin-4-yl]cyclopropane-1-carboxylic acid
PubChem CID77321092
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name2-[2,5-dioxo-4-(9H-xanthen-9-ylmethyl)imidazolidin-4-yl]cyclopropane-1-carboxylic acid
SMILESO=C1NC(=O)C(CC2c3ccccc3Oc3ccccc32)(C2CC2C(=O)O)N1
InChIInChI=1S/C21H18N2O5/c24-18(25)13-9-15(13)21(19(26)22-20(27)23-21)10-14-11-5-1-3-7-16(11)28-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10H2,(H,24,25)(H2,22,23,26,27)
InChIKeyVTOCAUACMIVXNA-UHFFFAOYSA-N
XLogP2.61
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dioxo-4-(9H-xanthen-9-ylmethyl)imidazolidin-4-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[2,5-dioxo-4-(9H-xanthen-9-ylmethyl)imidazolidin-4-yl]cyclopropane-1-carboxylic acid (CID 77321092) is 2-[2,5-dioxo-4-(9H-xanthen-9-ylmethyl)imidazolidin-4-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[2,5-dioxo-4-(9H-xanthen-9-ylmethyl)imidazolidin-4-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[2,5-dioxo-4-(9H-xanthen-9-ylmethyl)imidazolidin-4-yl]cyclopropane-1-carboxylic acid is O=C1NC(=O)C(CC2c3ccccc3Oc3ccccc32)(C2CC2C(=O)O)N1.
What is the InChIKey of 2-[2,5-dioxo-4-(9H-xanthen-9-ylmethyl)imidazolidin-4-yl]cyclopropane-1-carboxylic acid?
The InChIKey is VTOCAUACMIVXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c24-18(25)13-9-15(13)21(19(26)22-20(27)23-21)10-14-11-5-1-3-7-16(11)28-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10H2,(H,24,25)(H2,22,23,26,27).
What are the key properties of 2-[2,5-dioxo-4-(9H-xanthen-9-ylmethyl)imidazolidin-4-yl]cyclopropane-1-carboxylic acid?
2-[2,5-dioxo-4-(9H-xanthen-9-ylmethyl)imidazolidin-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 378.38 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dioxo-4-(9H-xanthen-9-ylmethyl)imidazolidin-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 77321092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).