propan-2-yl 2-chloro-5-[5-[(E)-[(E)-[5-(4-chloro-3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]methyl]furan-2-yl]benzoate

C30H26Cl2N2O6 — CID 50885105

IUPACpropan-2-yl 2-chloro-5-[5-[(E)-[(E)-[5-(4-chloro-3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCC(C)OC(=O)c1cc(-c2ccc(/C=N/N=C/c3ccc(-c4ccc(Cl)c(C(=O)OC(C)C)c4)o3)o2)ccc1Cl
InChIInChI=1S/C30H26Cl2N2O6/c1-17(2)37-29(35)23-13-19(5-9-25(23)31)27-11-7-21(39-27)15-33-34-16-22-8-12-28(40-22)20-6-10-26(32)24(14-20)30(36)38-18(3)4/h5-18H,1-4H3/b33-15+,34-16+
InChIKeyRTCKESRBXOAHEB-KXJQYHRCSA-N
MW581.45 g/mol
LogP8.10
Rot. Bonds9

About propan-2-yl 2-chloro-5-[5-[(E)-[(E)-[5-(4-chloro-3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]methyl]furan-2-yl]benzoate

propan-2-yl 2-chloro-5-[5-[(E)-[(E)-[5-(4-chloro-3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 50885105) has the molecular formula C30H26Cl2N2O6 and a molecular weight of 581.45 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-[5-[(E)-[(E)-[5-(4-chloro-3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-[5-[(E)-[(E)-[5-(4-chloro-3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID50885105
Molecular FormulaC30H26Cl2N2O6
Molecular Weight581.45 g/mol
Exact Mass580.12
IUPAC Namepropan-2-yl 2-chloro-5-[5-[(E)-[(E)-[5-(4-chloro-3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCC(C)OC(=O)c1cc(-c2ccc(/C=N/N=C/c3ccc(-c4ccc(Cl)c(C(=O)OC(C)C)c4)o3)o2)ccc1Cl
InChIInChI=1S/C30H26Cl2N2O6/c1-17(2)37-29(35)23-13-19(5-9-25(23)31)27-11-7-21(39-27)15-33-34-16-22-8-12-28(40-22)20-6-10-26(32)24(14-20)30(36)38-18(3)4/h5-18H,1-4H3/b33-15+,34-16+
InChIKeyRTCKESRBXOAHEB-KXJQYHRCSA-N
XLogP8.10
TPSA103.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.45
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 2-chloro-5-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate
CID 50884609
propan-2-yl 3-[5-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126170880
ethyl 5-[5-[(E)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate
CID 21370945
propan-2-yl 3-[5-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126181380
2-methylpropyl 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoate
CID 50884678
propan-2-yl 2-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate
CID 5427186
methyl 2-chloro-5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126398267
propan-2-yl 4-(5-formylfuran-2-yl)benzoate
CID 17274103
propan-2-yl 4-chloro-3-(5-formylfuran-2-yl)benzoate
CID 169332455
methyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3980033
methyl 2-chloro-5-[5-[(Z)-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate
CID 22525506
methyl 2-chloro-5-[5-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate
CID 51689371

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-5-[5-[(E)-[(E)-[5-(4-chloro-3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of propan-2-yl 2-chloro-5-[5-[(E)-[(E)-[5-(4-chloro-3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]methyl]furan-2-yl]benzoate (CID 50885105) is propan-2-yl 2-chloro-5-[5-[(E)-[(E)-[5-(4-chloro-3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-[5-[(E)-[(E)-[5-(4-chloro-3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-[5-[(E)-[(E)-[5-(4-chloro-3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]methyl]furan-2-yl]benzoate is CC(C)OC(=O)c1cc(-c2ccc(/C=N/N=C/c3ccc(-c4ccc(Cl)c(C(=O)OC(C)C)c4)o3)o2)ccc1Cl.
What is the InChIKey of propan-2-yl 2-chloro-5-[5-[(E)-[(E)-[5-(4-chloro-3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is RTCKESRBXOAHEB-KXJQYHRCSA-N. The full InChI is InChI=1S/C30H26Cl2N2O6/c1-17(2)37-29(35)23-13-19(5-9-25(23)31)27-11-7-21(39-27)15-33-34-16-22-8-12-28(40-22)20-6-10-26(32)24(14-20)30(36)38-18(3)4/h5-18H,1-4H3/b33-15+,34-16+.
What are the key properties of propan-2-yl 2-chloro-5-[5-[(E)-[(E)-[5-(4-chloro-3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]methyl]furan-2-yl]benzoate?
propan-2-yl 2-chloro-5-[5-[(E)-[(E)-[5-(4-chloro-3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 581.45 g/mol, XLogP of 8.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-[5-[(E)-[(E)-[5-(4-chloro-3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 50885105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).