N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C40H45ClN2O5 — CID 70012599

IUPACN'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1.CC(C)=C[C@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C
InChIInChI=1S/C22H26O3.C18H19ClN2O2/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16;1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h5-10,12-13,19-20H,11,14H2,1-4H3;4-12H,1-3H3,(H,20,22)/t19-,20+;/m1./s1
InChIKeyCAHMMKNDRCGIMX-FDOHDBATSA-N
MW669.26 g/mol
LogP9.08
Rot. Bonds8

About N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 70012599) has the molecular formula C40H45ClN2O5 and a molecular weight of 669.26 g/mol. Its IUPAC name is N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound NameN'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID70012599
Molecular FormulaC40H45ClN2O5
Molecular Weight669.26 g/mol
Exact Mass668.30
IUPAC NameN'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1.CC(C)=C[C@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C
InChIInChI=1S/C22H26O3.C18H19ClN2O2/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16;1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h5-10,12-13,19-20H,11,14H2,1-4H3;4-12H,1-3H3,(H,20,22)/t19-,20+;/m1./s1
InChIKeyCAHMMKNDRCGIMX-FDOHDBATSA-N
XLogP9.08
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.26
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 70012599) is N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1.CC(C)=C[C@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C.
What is the InChIKey of N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is CAHMMKNDRCGIMX-FDOHDBATSA-N. The full InChI is InChI=1S/C22H26O3.C18H19ClN2O2/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16;1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h5-10,12-13,19-20H,11,14H2,1-4H3;4-12H,1-3H3,(H,20,22)/t19-,20+;/m1./s1.
What are the key properties of N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 669.26 g/mol, XLogP of 9.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 70012599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).