1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(phenylmethoxymethyl)imidazolidine-2,4-dione

C20H22N2O7 — CID 174440117

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(phenylmethoxymethyl)imidazolidine-2,4-dione
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.O=C1CN(COCc2ccccc2)C(=O)N1
InChIInChI=1S/C11H12N2O3.C9H10O4/c14-10-6-13(11(15)12-10)8-16-7-9-4-2-1-3-5-9;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1-5H,6-8H2,(H,12,14,15);2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyNUVCNLVYUYOVSY-UHFFFAOYSA-N
MW402.40 g/mol
LogP1.76
Rot. Bonds6

About 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(phenylmethoxymethyl)imidazolidine-2,4-dione

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(phenylmethoxymethyl)imidazolidine-2,4-dione (PubChem CID 174440117) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(phenylmethoxymethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(phenylmethoxymethyl)imidazolidine-2,4-dione
PubChem CID174440117
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(phenylmethoxymethyl)imidazolidine-2,4-dione
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.O=C1CN(COCc2ccccc2)C(=O)N1
InChIInChI=1S/C11H12N2O3.C9H10O4/c14-10-6-13(11(15)12-10)8-16-7-9-4-2-1-3-5-9;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1-5H,6-8H2,(H,12,14,15);2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyNUVCNLVYUYOVSY-UHFFFAOYSA-N
XLogP1.76
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(phenylmethoxymethyl)imidazolidine-2,4-dione?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(phenylmethoxymethyl)imidazolidine-2,4-dione (CID 174440117) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(phenylmethoxymethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(phenylmethoxymethyl)imidazolidine-2,4-dione?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(phenylmethoxymethyl)imidazolidine-2,4-dione is CC1(C(=O)O)C=CC=C(C(=O)O)C1.O=C1CN(COCc2ccccc2)C(=O)N1.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(phenylmethoxymethyl)imidazolidine-2,4-dione?
The InChIKey is NUVCNLVYUYOVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3.C9H10O4/c14-10-6-13(11(15)12-10)8-16-7-9-4-2-1-3-5-9;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1-5H,6-8H2,(H,12,14,15);2-4H,5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(phenylmethoxymethyl)imidazolidine-2,4-dione?
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(phenylmethoxymethyl)imidazolidine-2,4-dione has a molecular weight of 402.40 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(phenylmethoxymethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 174440117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).