tert-butyl 4-[[4-[(4-aminobenzoyl)amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate

C31H35N3O6 — CID 176658165

IUPACtert-butyl 4-[[4-[(4-aminobenzoyl)amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate
SMILESC=CCOc1c(C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)ccc(NC(=O)c2ccc(N)cc2)c1OC(C)C
InChIInChI=1S/C31H35N3O6/c1-7-18-38-26-24(29(36)33-23-14-10-21(11-15-23)30(37)40-31(4,5)6)16-17-25(27(26)39-19(2)3)34-28(35)20-8-12-22(32)13-9-20/h7-17,19H,1,18,32H2,2-6H3,(H,33,36)(H,34,35)
InChIKeyKIYXIHKFPDJBFX-UHFFFAOYSA-N
MW545.64 g/mol
LogP6.08
Rot. Bonds10

About tert-butyl 4-[[4-[(4-aminobenzoyl)amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate

tert-butyl 4-[[4-[(4-aminobenzoyl)amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate (PubChem CID 176658165) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(4-aminobenzoyl)amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(4-aminobenzoyl)amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate
PubChem CID176658165
Molecular FormulaC31H35N3O6
Molecular Weight545.64 g/mol
Exact Mass545.25
IUPAC Nametert-butyl 4-[[4-[(4-aminobenzoyl)amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate
SMILESC=CCOc1c(C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)ccc(NC(=O)c2ccc(N)cc2)c1OC(C)C
InChIInChI=1S/C31H35N3O6/c1-7-18-38-26-24(29(36)33-23-14-10-21(11-15-23)30(37)40-31(4,5)6)16-17-25(27(26)39-19(2)3)34-28(35)20-8-12-22(32)13-9-20/h7-17,19H,1,18,32H2,2-6H3,(H,33,36)(H,34,35)
InChIKeyKIYXIHKFPDJBFX-UHFFFAOYSA-N
XLogP6.08
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[4-[(4-aminobenzoyl)amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate with MolForge

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Related Compounds

tert-butyl 4-[[4-[(4-aminophenyl)carbamoyl]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate;methane;2-methylpropan-2-ol
CID 176658219
prop-2-enyl 4-[[4-[(4-aminobenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate
CID 90344663
prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate
CID 142533823
prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-4-oxo-2-[[4-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]benzoyl]amino]butanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate
CID 154931745
methyl 4-[[2-hydroxy-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
CID 121360358
4-[[4-[[4-(4-aminophenyl)-4-oxobutanoyl]amino]benzoyl]amino]-N-(2,4-dimethyl-3-prop-2-enoxyphenyl)-3-methyl-2-prop-2-enoxybenzamide
CID 161109545
4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzoyl]amino]benzoic acid
CID 155124786
4-amino-N-(4-propan-2-yloxyphenyl)benzamide
CID 28722589
4-propan-2-yl-N-(4-prop-2-enoxyphenyl)benzamide
CID 17177445
prop-2-enyl 4-[[4-[[5-[[(2S)-2-[(5-aminopyridine-2-carbonyl)amino]-3-cyanopropanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate
CID 90344637
methyl 4-[[2-hydroxy-4-[(4-methylbenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
CID 121356673
4-tert-butyl-N-(2-prop-2-enoxyphenyl)benzamide
CID 17097960

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(4-aminobenzoyl)amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[4-[(4-aminobenzoyl)amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate (CID 176658165) is tert-butyl 4-[[4-[(4-aminobenzoyl)amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[4-[(4-aminobenzoyl)amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[4-[(4-aminobenzoyl)amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate is C=CCOc1c(C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)ccc(NC(=O)c2ccc(N)cc2)c1OC(C)C.
What is the InChIKey of tert-butyl 4-[[4-[(4-aminobenzoyl)amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate?
The InChIKey is KIYXIHKFPDJBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O6/c1-7-18-38-26-24(29(36)33-23-14-10-21(11-15-23)30(37)40-31(4,5)6)16-17-25(27(26)39-19(2)3)34-28(35)20-8-12-22(32)13-9-20/h7-17,19H,1,18,32H2,2-6H3,(H,33,36)(H,34,35).
What are the key properties of tert-butyl 4-[[4-[(4-aminobenzoyl)amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate?
tert-butyl 4-[[4-[(4-aminobenzoyl)amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate has a molecular weight of 545.64 g/mol, XLogP of 6.08, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(4-aminobenzoyl)amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate is sourced from PubChem (CID 176658165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).