(4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

C27H35N3O6 — CID 136933604

IUPAC(4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
SMILESCCCc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C27H35N3O6/c1-8-9-18-10-16-21(17-11-18)34-22(31)19-12-14-20(15-13-19)28-23(29-24(32)35-26(2,3)4)30-25(33)36-27(5,6)7/h10-17H,8-9H2,1-7H3,(H2,28,29,30,32,33)
InChIKeyRLGUJIUTEXODKD-UHFFFAOYSA-N
MW497.59 g/mol
LogP5.90
Rot. Bonds5

About (4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

(4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (PubChem CID 136933604) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is (4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

Molecular Properties

Compound Name(4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
PubChem CID136933604
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Name(4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
SMILESCCCc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C27H35N3O6/c1-8-9-18-10-16-21(17-11-18)34-22(31)19-12-14-20(15-13-19)28-23(29-24(32)35-26(2,3)4)30-25(33)36-27(5,6)7/h10-17H,8-9H2,1-7H3,(H2,28,29,30,32,33)
InChIKeyRLGUJIUTEXODKD-UHFFFAOYSA-N
XLogP5.90
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-phenylbutyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136933603
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate
CID 142432157
2-O,3-O-ditert-butyl 1-O-[2-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoyl]oxyphenyl]ethyl] (2S)-propane-1,2,3-tricarboxylate
CID 157119968
[4-[3-[(4-tert-butylphenyl)methylamino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136933684
2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-3-methoxyphenyl]acetic acid
CID 136933614
[4-(2,2-dimethylpropanoyl)phenyl] 4-(4-propylphenyl)benzoate
CID 142331748
(4-propoxycarbonylphenyl) 4-propylbenzoate
CID 54267228
azane;[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate;4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoic acid;hydrate
CID 159849351
[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]methyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 155093483
(4-propylphenyl) 4-bromobenzoate
CID 19184745
tert-butyl N-[N'-(4-benzoylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135844973

Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?
The IUPAC name of (4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (CID 136933604) is (4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.
What is the SMILES notation for (4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?
The canonical SMILES for (4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is CCCc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of (4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?
The InChIKey is RLGUJIUTEXODKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-8-9-18-10-16-21(17-11-18)34-22(31)19-12-14-20(15-13-19)28-23(29-24(32)35-26(2,3)4)30-25(33)36-27(5,6)7/h10-17H,8-9H2,1-7H3,(H2,28,29,30,32,33).
What are the key properties of (4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?
(4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate has a molecular weight of 497.59 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is sourced from PubChem (CID 136933604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).