carbon dioxide;(2-chloro-4-methylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

C26H30ClN3O8 — CID 176547419

IUPACcarbon dioxide;(2-chloro-4-methylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
SMILESCc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)c(Cl)c1.O=C=O
InChIInChI=1S/C25H30ClN3O6.CO2/c1-15-8-13-19(18(26)14-15)33-20(30)16-9-11-17(12-10-16)27-21(28-22(31)34-24(2,3)4)29-23(32)35-25(5,6)7;2-1-3/h8-14H,1-7H3,(H2,27,28,29,31,32);
InChIKeyMJLKBWXMCMTHHG-UHFFFAOYSA-N
MW547.99 g/mol
LogP5.32
Rot. Bonds3

About carbon dioxide;(2-chloro-4-methylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

carbon dioxide;(2-chloro-4-methylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (PubChem CID 176547419) has the molecular formula C26H30ClN3O8 and a molecular weight of 547.99 g/mol. Its IUPAC name is carbon dioxide;(2-chloro-4-methylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

Molecular Properties

Compound Namecarbon dioxide;(2-chloro-4-methylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
PubChem CID176547419
Molecular FormulaC26H30ClN3O8
Molecular Weight547.99 g/mol
Exact Mass547.17
IUPAC Namecarbon dioxide;(2-chloro-4-methylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
SMILESCc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)c(Cl)c1.O=C=O
InChIInChI=1S/C25H30ClN3O6.CO2/c1-15-8-13-19(18(26)14-15)33-20(30)16-9-11-17(12-10-16)27-21(28-22(31)34-24(2,3)4)29-23(32)35-25(5,6)7;2-1-3/h8-14H,1-7H3,(H2,27,28,29,31,32);
InChIKeyMJLKBWXMCMTHHG-UHFFFAOYSA-N
XLogP5.32
TPSA149.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.99
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136611459
2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-3-methoxyphenyl]acetic acid
CID 136933614
(4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136933604
[4-[2-[[(2S)-3-(4-tert-butylphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;carbon dioxide
CID 176535120
carbon dioxide;[3-chloro-4-[3-[2-(2,2-dimethylpropyl)anilino]-3-oxopropyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 176542675
[4-(4-phenylbutyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136933603
tert-butyl N-[N'-(4-benzoylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135844973
(4-bromo-2-chlorophenyl) 4-methylbenzoate
CID 833480
[4-[3-[(4-tert-butylphenyl)methylamino]-3-oxopropyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136933684
[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 155587056
carbon dioxide;[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 176545090
[4-[[3-(3-tert-butylphenyl)propanoyl-(2,2-dimethylpropyl)amino]methyl]-3-chlorophenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate;bis(carbon dioxide)
CID 176522175

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(2-chloro-4-methylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?
The IUPAC name of carbon dioxide;(2-chloro-4-methylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (CID 176547419) is carbon dioxide;(2-chloro-4-methylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.
What is the SMILES notation for carbon dioxide;(2-chloro-4-methylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?
The canonical SMILES for carbon dioxide;(2-chloro-4-methylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is Cc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)c(Cl)c1.O=C=O.
What is the InChIKey of carbon dioxide;(2-chloro-4-methylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?
The InChIKey is MJLKBWXMCMTHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O6.CO2/c1-15-8-13-19(18(26)14-15)33-20(30)16-9-11-17(12-10-16)27-21(28-22(31)34-24(2,3)4)29-23(32)35-25(5,6)7;2-1-3/h8-14H,1-7H3,(H2,27,28,29,31,32);.
What are the key properties of carbon dioxide;(2-chloro-4-methylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?
carbon dioxide;(2-chloro-4-methylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate has a molecular weight of 547.99 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(2-chloro-4-methylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is sourced from PubChem (CID 176547419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).