1-[(5S)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea

C33H38N2O6 — CID 178082474

IUPAC1-[(5S)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
SMILESCNC(=O)N(/C=C\C=O)C1CC[C@@H](CC(C)OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1
InChIInChI=1S/C33H38N2O6/c1-24(23-30-19-20-31(40-30)35(21-8-22-36)32(37)34-2)41-33(25-9-6-5-7-10-25,26-11-15-28(38-3)16-12-26)27-13-17-29(39-4)18-14-27/h5-18,21-22,24,30-31H,19-20,23H2,1-4H3,(H,34,37)/b21-8-/t24?,30-,31?/m0/s1
InChIKeyKUXZYYKDQWIBMA-IEBKRHCHSA-N
MW558.68 g/mol
LogP5.65
Rot. Bonds12

About 1-[(5S)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea

1-[(5S)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea (PubChem CID 178082474) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is 1-[(5S)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea.

Molecular Properties

Compound Name1-[(5S)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
PubChem CID178082474
Molecular FormulaC33H38N2O6
Molecular Weight558.68 g/mol
Exact Mass558.27
IUPAC Name1-[(5S)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
SMILESCNC(=O)N(/C=C\C=O)C1CC[C@@H](CC(C)OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1
InChIInChI=1S/C33H38N2O6/c1-24(23-30-19-20-31(40-30)35(21-8-22-36)32(37)34-2)41-33(25-9-6-5-7-10-25,26-11-15-28(38-3)16-12-26)27-13-17-29(39-4)18-14-27/h5-18,21-22,24,30-31H,19-20,23H2,1-4H3,(H,34,37)/b21-8-/t24?,30-,31?/m0/s1
InChIKeyKUXZYYKDQWIBMA-IEBKRHCHSA-N
XLogP5.65
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 178060841
[5-[[(E)-2-fluoro-3-oxoprop-1-enyl]-(methylcarbamoyl)amino]oxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite
CID 144900567
propan-2-yl (2S)-2-[[[4-(4-methoxyphenyl)phenoxy]-[[4-methyl-5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methoxy]phosphanyl]amino]propanoate
CID 130462097
1-[(1R)-1-(4-methoxyphenyl)-1-phenylethyl]-1,3-dimethylurea
CID 134998712
(2S)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]oxirane
CID 177315684
4-[(4-methoxyphenyl)-[(5-methyloxolan-2-yl)methoxy]-phenylmethyl]phenol
CID 171805579
2-bromo-2-[(4-methoxyphenyl)-diphenylmethoxy]ethanol
CID 66776928
CID 177315687
CID 177315687
(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxirane
CID 71608137
10-[(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)morpholin-4-yl]decanal
CID 176754642
propan-2-yl (2S)-3-cyclopentyl-2-(4-methoxyanilino)-2-phenylpropanoate
CID 171394262
2-[[(2S,3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetic acid
CID 101006189

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea?
The IUPAC name of 1-[(5S)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea (CID 178082474) is 1-[(5S)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea.
What is the SMILES notation for 1-[(5S)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea?
The canonical SMILES for 1-[(5S)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea is CNC(=O)N(/C=C\C=O)C1CC[C@@H](CC(C)OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1.
What is the InChIKey of 1-[(5S)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea?
The InChIKey is KUXZYYKDQWIBMA-IEBKRHCHSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-24(23-30-19-20-31(40-30)35(21-8-22-36)32(37)34-2)41-33(25-9-6-5-7-10-25,26-11-15-28(38-3)16-12-26)27-13-17-29(39-4)18-14-27/h5-18,21-22,24,30-31H,19-20,23H2,1-4H3,(H,34,37)/b21-8-/t24?,30-,31?/m0/s1.
What are the key properties of 1-[(5S)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea?
1-[(5S)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea has a molecular weight of 558.68 g/mol, XLogP of 5.65, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea is sourced from PubChem (CID 178082474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).