1-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]pyridin-1-ium-3-yl]methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea

C31H28N3O5+ — CID 72943460

IUPAC1-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]pyridin-1-ium-3-yl]methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea
SMILESCc1oc(=O)oc1C[n+]1cccc(CNC(=O)Nc2ccc(COc3ccccc3-c3ccccc3)cc2)c1
InChIInChI=1S/C31H27N3O5/c1-22-29(39-31(36)38-22)20-34-17-7-8-24(19-34)18-32-30(35)33-26-15-13-23(14-16-26)21-37-28-12-6-5-11-27(28)25-9-3-2-4-10-25/h2-17,19H,18,20-21H2,1H3,(H-,32,33,35)/p+1
InChIKeyUUFLHQXGBNMNMF-UHFFFAOYSA-O
MW522.58 g/mol
LogP5.44
Rot. Bonds9

About 1-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]pyridin-1-ium-3-yl]methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea

1-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]pyridin-1-ium-3-yl]methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea (PubChem CID 72943460) has the molecular formula C31H28N3O5+ and a molecular weight of 522.58 g/mol. Its IUPAC name is 1-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]pyridin-1-ium-3-yl]methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]pyridin-1-ium-3-yl]methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea
PubChem CID72943460
Molecular FormulaC31H28N3O5+
Molecular Weight522.58 g/mol
Exact Mass522.20
IUPAC Name1-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]pyridin-1-ium-3-yl]methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea
SMILESCc1oc(=O)oc1C[n+]1cccc(CNC(=O)Nc2ccc(COc3ccccc3-c3ccccc3)cc2)c1
InChIInChI=1S/C31H27N3O5/c1-22-29(39-31(36)38-22)20-34-17-7-8-24(19-34)18-32-30(35)33-26-15-13-23(14-16-26)21-37-28-12-6-5-11-27(28)25-9-3-2-4-10-25/h2-17,19H,18,20-21H2,1H3,(H-,32,33,35)/p+1
InChIKeyUUFLHQXGBNMNMF-UHFFFAOYSA-O
XLogP5.44
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.58
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]pyridin-1-ium-3-yl]methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate
CID 72944040
[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-(acetyloxymethyl)pyrrolidine-1-carboxylate
CID 123774966
1-[(6-chloro-3-pyridinyl)methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea
CID 88907391
1-[(1-methylpyridin-1-ium-3-yl)methyl]-3-[4-[2-(2-phenylphenyl)ethoxy]phenyl]urea
CID 123207671
1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea
CID 118550333
N'-[[1-(morpholine-4-carbonyloxymethyl)pyridin-1-ium-3-yl]methyl]-N-[4-[(2-phenylphenoxy)methyl]phenyl]carbamimidate
CID 72943708
methyl 2-[[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate
CID 72944376
1-(4-fluorophenyl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea
CID 76900484
1-benzyl-3-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]urea
CID 160890022
1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3514022
[4-(2-propoxyphenyl)phenyl]methylcarbamic acid
CID 67457846
tert-butyl N-[[3-[[[4-[(2-phenylphenyl)sulfonylamino]phenyl]carbamoylamino]methyl]phenyl]methyl]carbamate
CID 149433895

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]pyridin-1-ium-3-yl]methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea?
The IUPAC name of 1-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]pyridin-1-ium-3-yl]methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea (CID 72943460) is 1-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]pyridin-1-ium-3-yl]methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea.
What is the SMILES notation for 1-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]pyridin-1-ium-3-yl]methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea?
The canonical SMILES for 1-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]pyridin-1-ium-3-yl]methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea is Cc1oc(=O)oc1C[n+]1cccc(CNC(=O)Nc2ccc(COc3ccccc3-c3ccccc3)cc2)c1.
What is the InChIKey of 1-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]pyridin-1-ium-3-yl]methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea?
The InChIKey is UUFLHQXGBNMNMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H27N3O5/c1-22-29(39-31(36)38-22)20-34-17-7-8-24(19-34)18-32-30(35)33-26-15-13-23(14-16-26)21-37-28-12-6-5-11-27(28)25-9-3-2-4-10-25/h2-17,19H,18,20-21H2,1H3,(H-,32,33,35)/p+1.
What are the key properties of 1-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]pyridin-1-ium-3-yl]methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea?
1-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]pyridin-1-ium-3-yl]methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea has a molecular weight of 522.58 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]pyridin-1-ium-3-yl]methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea is sourced from PubChem (CID 72943460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).