2-[4-[(Z)-[[(1R,6S,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid

C18H22N2O4 — CID 98078960

IUPAC2-[4-[(Z)-[[(1R,6S,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESC[C@@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C\c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C18H22N2O4/c1-18-9-3-2-4-14(18)16(18)17(23)20-19-10-12-5-7-13(8-6-12)24-11-15(21)22/h5-8,10,14,16H,2-4,9,11H2,1H3,(H,20,23)(H,21,22)/b19-10-/t14-,16+,18+/m0/s1
InChIKeyAZTKVTYXXONLGD-RAQNOLLMSA-N
MW330.38 g/mol
LogP2.43
Rot. Bonds6

About 2-[4-[(Z)-[[(1R,6S,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[4-[(Z)-[[(1R,6S,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 98078960) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[4-[(Z)-[[(1R,6S,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[[(1R,6S,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID98078960
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-[4-[(Z)-[[(1R,6S,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESC[C@@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C\c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C18H22N2O4/c1-18-9-3-2-4-14(18)16(18)17(23)20-19-10-12-5-7-13(8-6-12)24-11-15(21)22/h5-8,10,14,16H,2-4,9,11H2,1H3,(H,20,23)(H,21,22)/b19-10-/t14-,16+,18+/m0/s1
InChIKeyAZTKVTYXXONLGD-RAQNOLLMSA-N
XLogP2.43
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-[(Z)-[[(1R,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 40932753
(1S,6S,7R)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 137027687
(1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136664067
(1R,6R,7R)-1-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98719836
(1S,6S,7R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 124763643
(1R,6R,7S)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 11907641
(1S,6R,7S)-N-[(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 129437613
(1S,6R,7R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 6939810
(1S,6S,7R)-N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 124763475
(1S,6R,7R)-1-methyl-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 126060333
(1S,6S,7R)-1-methyl-N-[(5-methylfuran-2-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 124865604
(1R,6R,7S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 40556162

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[[(1R,6S,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-[[(1R,6S,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 98078960) is 2-[4-[(Z)-[[(1R,6S,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-[[(1R,6S,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-[[(1R,6S,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid is C[C@@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C\c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(Z)-[[(1R,6S,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is AZTKVTYXXONLGD-RAQNOLLMSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18-9-3-2-4-14(18)16(18)17(23)20-19-10-12-5-7-13(8-6-12)24-11-15(21)22/h5-8,10,14,16H,2-4,9,11H2,1H3,(H,20,23)(H,21,22)/b19-10-/t14-,16+,18+/m0/s1.
What are the key properties of 2-[4-[(Z)-[[(1R,6S,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[4-[(Z)-[[(1R,6S,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 330.38 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[[(1R,6S,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 98078960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).