1-[(2S)-3-methyl-1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutan-2-yl]-3-phenylurea

C40H57N2O4P — CID 102597386

IUPAC1-[(2S)-3-methyl-1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutan-2-yl]-3-phenylurea
SMILESCC(C)[C@@H](COp1oc2c(C(C)(C)C)cc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc(C(C)(C)C)c2o1)NC(=O)Nc1ccccc1
InChIInChI=1S/C40H57N2O4P/c1-25(2)33(42-36(43)41-28-18-16-15-17-19-28)24-44-47-45-34-29(20-26(37(3,4)5)22-31(34)39(9,10)11)30-21-27(38(6,7)8)23-32(35(30)46-47)40(12,13)14/h15-23,25,33H,24H2,1-14H3,(H2,41,42,43)/t33-/m1/s1
InChIKeyUYRYNXZVGSVLEK-MGBGTMOVSA-N
MW660.88 g/mol
LogP11.75
Rot. Bonds6

About 1-[(2S)-3-methyl-1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutan-2-yl]-3-phenylurea

1-[(2S)-3-methyl-1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutan-2-yl]-3-phenylurea (PubChem CID 102597386) has the molecular formula C40H57N2O4P and a molecular weight of 660.88 g/mol. Its IUPAC name is 1-[(2S)-3-methyl-1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutan-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(2S)-3-methyl-1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutan-2-yl]-3-phenylurea
PubChem CID102597386
Molecular FormulaC40H57N2O4P
Molecular Weight660.88 g/mol
Exact Mass660.41
IUPAC Name1-[(2S)-3-methyl-1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutan-2-yl]-3-phenylurea
SMILESCC(C)[C@@H](COp1oc2c(C(C)(C)C)cc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc(C(C)(C)C)c2o1)NC(=O)Nc1ccccc1
InChIInChI=1S/C40H57N2O4P/c1-25(2)33(42-36(43)41-28-18-16-15-17-19-28)24-44-47-45-34-29(20-26(37(3,4)5)22-31(34)39(9,10)11)30-21-27(38(6,7)8)23-32(35(30)46-47)40(12,13)14/h15-23,25,33H,24H2,1-14H3,(H2,41,42,43)/t33-/m1/s1
InChIKeyUYRYNXZVGSVLEK-MGBGTMOVSA-N
XLogP11.75
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.88
LogP ≤ 511.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-3-methyl-1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutan-2-yl]-3-phenylurea with MolForge

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Related Compounds

ethane;2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethanamine
CID 159197768
1-[2-[2-[bis[3,5-ditert-butyl-2-[2-(phenylcarbamoylamino)ethoxy]phenyl]methyl]-4,6-ditert-butylphenoxy]ethyl]-3-phenylurea
CID 101437544
1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea
CID 136690347
1-benzyl-3-[(1S,2S)-2-[(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)amino]cyclohexyl]urea
CID 102597388
1-[3-methyl-1-(triazol-2-yl)butan-2-yl]-3-phenylurea
CID 121176898
1-(1-aminopropan-2-yl)-3-phenylurea
CID 23364218
N'-(4-tert-butylphenyl)-N-phenylpropanediamide
CID 108952831
1-[1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2-methylpropan-2-yl]-3-phenylurea
CID 102273550
(2S)-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26005525
2-bromo-5-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
CID 115296955
1-(4-hydroxybutan-2-yl)-3-phenylurea
CID 78998445
1-[(1S)-2-methyl-1-phenylpropyl]-3-phenylurea
CID 27734199

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-methyl-1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutan-2-yl]-3-phenylurea?
The IUPAC name of 1-[(2S)-3-methyl-1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutan-2-yl]-3-phenylurea (CID 102597386) is 1-[(2S)-3-methyl-1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutan-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[(2S)-3-methyl-1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutan-2-yl]-3-phenylurea?
The canonical SMILES for 1-[(2S)-3-methyl-1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutan-2-yl]-3-phenylurea is CC(C)[C@@H](COp1oc2c(C(C)(C)C)cc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc(C(C)(C)C)c2o1)NC(=O)Nc1ccccc1.
What is the InChIKey of 1-[(2S)-3-methyl-1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutan-2-yl]-3-phenylurea?
The InChIKey is UYRYNXZVGSVLEK-MGBGTMOVSA-N. The full InChI is InChI=1S/C40H57N2O4P/c1-25(2)33(42-36(43)41-28-18-16-15-17-19-28)24-44-47-45-34-29(20-26(37(3,4)5)22-31(34)39(9,10)11)30-21-27(38(6,7)8)23-32(35(30)46-47)40(12,13)14/h15-23,25,33H,24H2,1-14H3,(H2,41,42,43)/t33-/m1/s1.
What are the key properties of 1-[(2S)-3-methyl-1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutan-2-yl]-3-phenylurea?
1-[(2S)-3-methyl-1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutan-2-yl]-3-phenylurea has a molecular weight of 660.88 g/mol, XLogP of 11.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-methyl-1-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutan-2-yl]-3-phenylurea is sourced from PubChem (CID 102597386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).