methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(5-chloro-2-fluorophenyl)methyl]cyclopent-2-ene-1-carboxylate

C27H23ClFNO2 — CID 177365277

IUPACmethyl (1R,4R)-4-(benzhydrylideneamino)-1-[(5-chloro-2-fluorophenyl)methyl]cyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(Cc2cc(Cl)ccc2F)C=C[C@H](N=C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C27H23ClFNO2/c1-32-26(31)27(17-21-16-22(28)12-13-24(21)29)15-14-23(18-27)30-25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-16,23H,17-18H2,1H3/t23-,27+/m0/s1
InChIKeyWRPWAXBCPJABST-WNCULLNHSA-N
MW447.94 g/mol
LogP6.05
Rot. Bonds6

About methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(5-chloro-2-fluorophenyl)methyl]cyclopent-2-ene-1-carboxylate

methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(5-chloro-2-fluorophenyl)methyl]cyclopent-2-ene-1-carboxylate (PubChem CID 177365277) has the molecular formula C27H23ClFNO2 and a molecular weight of 447.94 g/mol. Its IUPAC name is methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(5-chloro-2-fluorophenyl)methyl]cyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R)-4-(benzhydrylideneamino)-1-[(5-chloro-2-fluorophenyl)methyl]cyclopent-2-ene-1-carboxylate
PubChem CID177365277
Molecular FormulaC27H23ClFNO2
Molecular Weight447.94 g/mol
Exact Mass447.14
IUPAC Namemethyl (1R,4R)-4-(benzhydrylideneamino)-1-[(5-chloro-2-fluorophenyl)methyl]cyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(Cc2cc(Cl)ccc2F)C=C[C@H](N=C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C27H23ClFNO2/c1-32-26(31)27(17-21-16-22(28)12-13-24(21)29)15-14-23(18-27)30-25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-16,23H,17-18H2,1H3/t23-,27+/m0/s1
InChIKeyWRPWAXBCPJABST-WNCULLNHSA-N
XLogP6.05
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.94
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(5-chloro-2-fluorophenyl)methyl]cyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(5-chloro-2-fluorophenyl)methyl]cyclopent-2-ene-1-carboxylate (CID 177365277) is methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(5-chloro-2-fluorophenyl)methyl]cyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(5-chloro-2-fluorophenyl)methyl]cyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(5-chloro-2-fluorophenyl)methyl]cyclopent-2-ene-1-carboxylate is COC(=O)[C@@]1(Cc2cc(Cl)ccc2F)C=C[C@H](N=C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(5-chloro-2-fluorophenyl)methyl]cyclopent-2-ene-1-carboxylate?
The InChIKey is WRPWAXBCPJABST-WNCULLNHSA-N. The full InChI is InChI=1S/C27H23ClFNO2/c1-32-26(31)27(17-21-16-22(28)12-13-24(21)29)15-14-23(18-27)30-25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-16,23H,17-18H2,1H3/t23-,27+/m0/s1.
What are the key properties of methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(5-chloro-2-fluorophenyl)methyl]cyclopent-2-ene-1-carboxylate?
methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(5-chloro-2-fluorophenyl)methyl]cyclopent-2-ene-1-carboxylate has a molecular weight of 447.94 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(5-chloro-2-fluorophenyl)methyl]cyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 177365277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).