About benzoic acid;(Z)-2-[(3-chloro-4-cyclopropylphenoxy)methyl]-3-cyclopropyl-1-[2-[difluoro(phosphanyl)methoxy]phenyl]but-2-en-1-imine
benzoic acid;(Z)-2-[(3-chloro-4-cyclopropylphenoxy)methyl]-3-cyclopropyl-1-[2-[difluoro(phosphanyl)methoxy]phenyl]but-2-en-1-imine (PubChem CID 145156932) has the molecular formula C31H31ClF2NO4P
and a molecular weight of 586.02 g/mol. Its IUPAC name is benzoic acid;(Z)-2-[(3-chloro-4-cyclopropylphenoxy)methyl]-3-cyclopropyl-1-[2-[difluoro(phosphanyl)methoxy]phenyl]but-2-en-1-imine.
Molecular Properties
| Compound Name | benzoic acid;(Z)-2-[(3-chloro-4-cyclopropylphenoxy)methyl]-3-cyclopropyl-1-[2-[difluoro(phosphanyl)methoxy]phenyl]but-2-en-1-imine |
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| PubChem CID | 145156932 |
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| Molecular Formula | C31H31ClF2NO4P |
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| Molecular Weight | 586.02 g/mol |
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| Exact Mass | 585.16 |
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| IUPAC Name | benzoic acid;(Z)-2-[(3-chloro-4-cyclopropylphenoxy)methyl]-3-cyclopropyl-1-[2-[difluoro(phosphanyl)methoxy]phenyl]but-2-en-1-imine |
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| SMILES | O=C(O)c1ccccc1.[H]/N=C(C(/COc1ccc(C2CC2)c(Cl)c1)=C(\C)C1CC1)\c1ccccc1OC(F)(F)P |
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| InChI | InChI=1S/C24H25ClF2NO2P.C7H6O2/c1-14(15-6-7-15)20(13-29-17-10-11-18(16-8-9-16)21(25)12-17)23(28)19-4-2-3-5-22(19)30-24(26,27)31;8-7(9)6-4-2-1-3-5-6/h2-5,10-12,15-16,28H,6-9,13,31H2,1H3;1-5H,(H,8,9)/b20-14+,28-23+; |
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| InChIKey | ZNNQLPSYEIJAMM-BSZWNIGQSA-N |
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| XLogP | 8.58 |
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| TPSA | 79.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 586.02 |
| LogP ≤ 5 | 8.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzoic acid;(Z)-2-[(3-chloro-4-cyclopropylphenoxy)methyl]-3-cyclopropyl-1-[2-[difluoro(phosphanyl)methoxy]phenyl]but-2-en-1-imine?
The IUPAC name of benzoic acid;(Z)-2-[(3-chloro-4-cyclopropylphenoxy)methyl]-3-cyclopropyl-1-[2-[difluoro(phosphanyl)methoxy]phenyl]but-2-en-1-imine (CID 145156932) is benzoic acid;(Z)-2-[(3-chloro-4-cyclopropylphenoxy)methyl]-3-cyclopropyl-1-[2-[difluoro(phosphanyl)methoxy]phenyl]but-2-en-1-imine.
What is the SMILES notation for benzoic acid;(Z)-2-[(3-chloro-4-cyclopropylphenoxy)methyl]-3-cyclopropyl-1-[2-[difluoro(phosphanyl)methoxy]phenyl]but-2-en-1-imine?
The canonical SMILES for benzoic acid;(Z)-2-[(3-chloro-4-cyclopropylphenoxy)methyl]-3-cyclopropyl-1-[2-[difluoro(phosphanyl)methoxy]phenyl]but-2-en-1-imine is O=C(O)c1ccccc1.[H]/N=C(C(/COc1ccc(C2CC2)c(Cl)c1)=C(\C)C1CC1)\c1ccccc1OC(F)(F)P.
What is the InChIKey of benzoic acid;(Z)-2-[(3-chloro-4-cyclopropylphenoxy)methyl]-3-cyclopropyl-1-[2-[difluoro(phosphanyl)methoxy]phenyl]but-2-en-1-imine?
The InChIKey is ZNNQLPSYEIJAMM-BSZWNIGQSA-N. The full InChI is InChI=1S/C24H25ClF2NO2P.C7H6O2/c1-14(15-6-7-15)20(13-29-17-10-11-18(16-8-9-16)21(25)12-17)23(28)19-4-2-3-5-22(19)30-24(26,27)31;8-7(9)6-4-2-1-3-5-6/h2-5,10-12,15-16,28H,6-9,13,31H2,1H3;1-5H,(H,8,9)/b20-14+,28-23+;.
What are the key properties of benzoic acid;(Z)-2-[(3-chloro-4-cyclopropylphenoxy)methyl]-3-cyclopropyl-1-[2-[difluoro(phosphanyl)methoxy]phenyl]but-2-en-1-imine?
benzoic acid;(Z)-2-[(3-chloro-4-cyclopropylphenoxy)methyl]-3-cyclopropyl-1-[2-[difluoro(phosphanyl)methoxy]phenyl]but-2-en-1-imine has a molecular weight of 586.02 g/mol, XLogP of 8.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;(Z)-2-[(3-chloro-4-cyclopropylphenoxy)methyl]-3-cyclopropyl-1-[2-[difluoro(phosphanyl)methoxy]phenyl]but-2-en-1-imine is sourced from PubChem (CID 145156932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).