tert-butyl [[(E)-3-[3-(4-methoxyphenoxy)phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

C30H41NO7 — CID 10697459

IUPACtert-butyl [[(E)-3-[3-(4-methoxyphenoxy)phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCCCC/C(=C\CN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1cccc(Oc2ccc(OC)cc2)c1
InChIInChI=1S/C30H41NO7/c1-9-10-12-22(23-13-11-14-26(21-23)35-25-17-15-24(34-8)16-18-25)19-20-31(27(32)36-29(2,3)4)38-28(33)37-30(5,6)7/h11,13-19,21H,9-10,12,20H2,1-8H3/b22-19+
InChIKeyXSZZZBXNMVVTTJ-ZBJSNUHESA-N
MW527.66 g/mol
LogP8.16
Rot. Bonds9

About tert-butyl [[(E)-3-[3-(4-methoxyphenoxy)phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

tert-butyl [[(E)-3-[3-(4-methoxyphenoxy)phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 10697459) has the molecular formula C30H41NO7 and a molecular weight of 527.66 g/mol. Its IUPAC name is tert-butyl [[(E)-3-[3-(4-methoxyphenoxy)phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

Molecular Properties

Compound Nametert-butyl [[(E)-3-[3-(4-methoxyphenoxy)phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
PubChem CID10697459
Molecular FormulaC30H41NO7
Molecular Weight527.66 g/mol
Exact Mass527.29
IUPAC Nametert-butyl [[(E)-3-[3-(4-methoxyphenoxy)phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCCCC/C(=C\CN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1cccc(Oc2ccc(OC)cc2)c1
InChIInChI=1S/C30H41NO7/c1-9-10-12-22(23-13-11-14-26(21-23)35-25-17-15-24(34-8)16-18-25)19-20-31(27(32)36-29(2,3)4)38-28(33)37-30(5,6)7/h11,13-19,21H,9-10,12,20H2,1-8H3/b22-19+
InChIKeyXSZZZBXNMVVTTJ-ZBJSNUHESA-N
XLogP8.16
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 10603321
tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enyl]amino] carbonate
CID 10771121
tert-butyl [3,3-diphenylprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 10741053
1-[(E)-dec-5-en-5-yl]-4-methoxybenzene
CID 102307360
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CID 3117671
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CID 122212196
1-(3-methoxyphenyl)tetradecan-1-one
CID 146007363
(4-methoxyphenyl) 3-butoxybenzoate
CID 23012333
tert-butyl [3-(4-methoxyphenyl)sulfanylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 18368972
4-[2-[3-(4-methoxyphenoxy)phenyl]ethenyl]benzoic acid
CID 86184285
hex-1-en-2-yl 3-methoxybenzoate
CID 73010414
1,3-bis(4-methoxyphenoxy)benzene
CID 629519

Frequently Asked Questions

What is the IUPAC name of tert-butyl [[(E)-3-[3-(4-methoxyphenoxy)phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The IUPAC name of tert-butyl [[(E)-3-[3-(4-methoxyphenoxy)phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 10697459) is tert-butyl [[(E)-3-[3-(4-methoxyphenoxy)phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.
What is the SMILES notation for tert-butyl [[(E)-3-[3-(4-methoxyphenoxy)phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The canonical SMILES for tert-butyl [[(E)-3-[3-(4-methoxyphenoxy)phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is CCCC/C(=C\CN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1cccc(Oc2ccc(OC)cc2)c1.
What is the InChIKey of tert-butyl [[(E)-3-[3-(4-methoxyphenoxy)phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The InChIKey is XSZZZBXNMVVTTJ-ZBJSNUHESA-N. The full InChI is InChI=1S/C30H41NO7/c1-9-10-12-22(23-13-11-14-26(21-23)35-25-17-15-24(34-8)16-18-25)19-20-31(27(32)36-29(2,3)4)38-28(33)37-30(5,6)7/h11,13-19,21H,9-10,12,20H2,1-8H3/b22-19+.
What are the key properties of tert-butyl [[(E)-3-[3-(4-methoxyphenoxy)phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
tert-butyl [[(E)-3-[3-(4-methoxyphenoxy)phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 527.66 g/mol, XLogP of 8.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [[(E)-3-[3-(4-methoxyphenoxy)phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 10697459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).