1-phenylmethoxy-3-[[4-[7-[4-[(phenylmethoxycarbamoylamino)methyl]phenoxy]naphthalen-2-yl]oxyphenyl]methyl]urea

C40H36N4O6 — CID 19038432

IUPAC1-phenylmethoxy-3-[[4-[7-[4-[(phenylmethoxycarbamoylamino)methyl]phenoxy]naphthalen-2-yl]oxyphenyl]methyl]urea
SMILESO=C(NCc1ccc(Oc2ccc3ccc(Oc4ccc(CNC(=O)NOCc5ccccc5)cc4)cc3c2)cc1)NOCc1ccccc1
InChIInChI=1S/C40H36N4O6/c45-39(43-47-27-31-7-3-1-4-8-31)41-25-29-11-17-35(18-12-29)49-37-21-15-33-16-22-38(24-34(33)23-37)50-36-19-13-30(14-20-36)26-42-40(46)44-48-28-32-9-5-2-6-10-32/h1-24H,25-28H2,(H2,41,43,45)(H2,42,44,46)
InChIKeyPXMUVDUQNGQTDW-UHFFFAOYSA-N
MW668.75 g/mol
LogP8.29
Rot. Bonds14

About 1-phenylmethoxy-3-[[4-[7-[4-[(phenylmethoxycarbamoylamino)methyl]phenoxy]naphthalen-2-yl]oxyphenyl]methyl]urea

1-phenylmethoxy-3-[[4-[7-[4-[(phenylmethoxycarbamoylamino)methyl]phenoxy]naphthalen-2-yl]oxyphenyl]methyl]urea (PubChem CID 19038432) has the molecular formula C40H36N4O6 and a molecular weight of 668.75 g/mol. Its IUPAC name is 1-phenylmethoxy-3-[[4-[7-[4-[(phenylmethoxycarbamoylamino)methyl]phenoxy]naphthalen-2-yl]oxyphenyl]methyl]urea.

Molecular Properties

Compound Name1-phenylmethoxy-3-[[4-[7-[4-[(phenylmethoxycarbamoylamino)methyl]phenoxy]naphthalen-2-yl]oxyphenyl]methyl]urea
PubChem CID19038432
Molecular FormulaC40H36N4O6
Molecular Weight668.75 g/mol
Exact Mass668.26
IUPAC Name1-phenylmethoxy-3-[[4-[7-[4-[(phenylmethoxycarbamoylamino)methyl]phenoxy]naphthalen-2-yl]oxyphenyl]methyl]urea
SMILESO=C(NCc1ccc(Oc2ccc3ccc(Oc4ccc(CNC(=O)NOCc5ccccc5)cc4)cc3c2)cc1)NOCc1ccccc1
InChIInChI=1S/C40H36N4O6/c45-39(43-47-27-31-7-3-1-4-8-31)41-25-29-11-17-35(18-12-29)49-37-21-15-33-16-22-38(24-34(33)23-37)50-36-19-13-30(14-20-36)26-42-40(46)44-48-28-32-9-5-2-6-10-32/h1-24H,25-28H2,(H2,41,43,45)(H2,42,44,46)
InChIKeyPXMUVDUQNGQTDW-UHFFFAOYSA-N
XLogP8.29
TPSA119.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 58.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-phenylmethoxy-3-[[4-[7-[4-[(phenylmethoxycarbamoylamino)methyl]phenoxy]naphthalen-2-yl]oxyphenyl]methyl]urea with MolForge

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Related Compounds

1-[[4-(aminomethyl)phenyl]methyl]-3-[(3-phenoxyphenyl)methyl]urea
CID 68878464
1-benzyl-3-(2-phenoxyethoxy)urea
CID 110354986
1-benzyl-3-(2-methoxyethoxy)urea
CID 110642709
[4-(phenylmethoxycarbamoyl)phenyl]methylcarbamic acid
CID 87545095
N-benzyl-4-[4-(benzylcarbamoyl)phenoxy]benzamide
CID 2223099
1-benzyl-3-(2-methylpropoxy)urea
CID 103829351
1-methyl-3-phenylmethoxyurea
CID 14227198
(2S)-N-(benzylcarbamoyl)-2-(7-methoxynaphthalen-2-yl)oxypropanamide
CID 8949497
N-(benzylcarbamoyl)-2-(6-bromonaphthalen-2-yl)oxyacetamide
CID 7786702
[2-(benzylamino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 2365439
2-oxo-N-[(4-phenoxyphenyl)methyl]acetamide
CID 115166211
1-(2-hydroxy-3-phenylpropyl)-3-phenylmethoxyurea
CID 110937017

Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxy-3-[[4-[7-[4-[(phenylmethoxycarbamoylamino)methyl]phenoxy]naphthalen-2-yl]oxyphenyl]methyl]urea?
The IUPAC name of 1-phenylmethoxy-3-[[4-[7-[4-[(phenylmethoxycarbamoylamino)methyl]phenoxy]naphthalen-2-yl]oxyphenyl]methyl]urea (CID 19038432) is 1-phenylmethoxy-3-[[4-[7-[4-[(phenylmethoxycarbamoylamino)methyl]phenoxy]naphthalen-2-yl]oxyphenyl]methyl]urea.
What is the SMILES notation for 1-phenylmethoxy-3-[[4-[7-[4-[(phenylmethoxycarbamoylamino)methyl]phenoxy]naphthalen-2-yl]oxyphenyl]methyl]urea?
The canonical SMILES for 1-phenylmethoxy-3-[[4-[7-[4-[(phenylmethoxycarbamoylamino)methyl]phenoxy]naphthalen-2-yl]oxyphenyl]methyl]urea is O=C(NCc1ccc(Oc2ccc3ccc(Oc4ccc(CNC(=O)NOCc5ccccc5)cc4)cc3c2)cc1)NOCc1ccccc1.
What is the InChIKey of 1-phenylmethoxy-3-[[4-[7-[4-[(phenylmethoxycarbamoylamino)methyl]phenoxy]naphthalen-2-yl]oxyphenyl]methyl]urea?
The InChIKey is PXMUVDUQNGQTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N4O6/c45-39(43-47-27-31-7-3-1-4-8-31)41-25-29-11-17-35(18-12-29)49-37-21-15-33-16-22-38(24-34(33)23-37)50-36-19-13-30(14-20-36)26-42-40(46)44-48-28-32-9-5-2-6-10-32/h1-24H,25-28H2,(H2,41,43,45)(H2,42,44,46).
What are the key properties of 1-phenylmethoxy-3-[[4-[7-[4-[(phenylmethoxycarbamoylamino)methyl]phenoxy]naphthalen-2-yl]oxyphenyl]methyl]urea?
1-phenylmethoxy-3-[[4-[7-[4-[(phenylmethoxycarbamoylamino)methyl]phenoxy]naphthalen-2-yl]oxyphenyl]methyl]urea has a molecular weight of 668.75 g/mol, XLogP of 8.29, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxy-3-[[4-[7-[4-[(phenylmethoxycarbamoylamino)methyl]phenoxy]naphthalen-2-yl]oxyphenyl]methyl]urea is sourced from PubChem (CID 19038432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).