methyl 4-[1-[(2E)-2-[(E)-1,3-bis(phosphanyloxy)prop-1-enyl]-4-chloropenta-2,4-dienoyl]pyrrolidin-2-yl]-3-methylbenzoate

C21H26ClNO5P2 — CID 143322543

IUPACmethyl 4-[1-[(2E)-2-[(E)-1,3-bis(phosphanyloxy)prop-1-enyl]-4-chloropenta-2,4-dienoyl]pyrrolidin-2-yl]-3-methylbenzoate
SMILESC=C(Cl)/C=C(C(=O)N1CCCC1c1ccc(C(=O)OC)cc1C)\C(=C/COP)OP
InChIInChI=1S/C21H26ClNO5P2/c1-13-11-15(21(25)26-3)6-7-16(13)18-5-4-9-23(18)20(24)17(12-14(2)22)19(28-30)8-10-27-29/h6-8,11-12,18H,2,4-5,9-10,29-30H2,1,3H3/b17-12+,19-8+
InChIKeyHVYNUESZUKHWID-SPDWQDPISA-N
MW469.84 g/mol
LogP4.62
Rot. Bonds8

About methyl 4-[1-[(2E)-2-[(E)-1,3-bis(phosphanyloxy)prop-1-enyl]-4-chloropenta-2,4-dienoyl]pyrrolidin-2-yl]-3-methylbenzoate

methyl 4-[1-[(2E)-2-[(E)-1,3-bis(phosphanyloxy)prop-1-enyl]-4-chloropenta-2,4-dienoyl]pyrrolidin-2-yl]-3-methylbenzoate (PubChem CID 143322543) has the molecular formula C21H26ClNO5P2 and a molecular weight of 469.84 g/mol. Its IUPAC name is methyl 4-[1-[(2E)-2-[(E)-1,3-bis(phosphanyloxy)prop-1-enyl]-4-chloropenta-2,4-dienoyl]pyrrolidin-2-yl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[(2E)-2-[(E)-1,3-bis(phosphanyloxy)prop-1-enyl]-4-chloropenta-2,4-dienoyl]pyrrolidin-2-yl]-3-methylbenzoate
PubChem CID143322543
Molecular FormulaC21H26ClNO5P2
Molecular Weight469.84 g/mol
Exact Mass469.10
IUPAC Namemethyl 4-[1-[(2E)-2-[(E)-1,3-bis(phosphanyloxy)prop-1-enyl]-4-chloropenta-2,4-dienoyl]pyrrolidin-2-yl]-3-methylbenzoate
SMILESC=C(Cl)/C=C(C(=O)N1CCCC1c1ccc(C(=O)OC)cc1C)\C(=C/COP)OP
InChIInChI=1S/C21H26ClNO5P2/c1-13-11-15(21(25)26-3)6-7-16(13)18-5-4-9-23(18)20(24)17(12-14(2)22)19(28-30)8-10-27-29/h6-8,11-12,18H,2,4-5,9-10,29-30H2,1,3H3/b17-12+,19-8+
InChIKeyHVYNUESZUKHWID-SPDWQDPISA-N
XLogP4.62
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.84
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[1-(4-hydroxy-3-methylbenzoyl)pyrrolidin-2-yl]-3-methylbenzoate
CID 143664593
ethane;methyl 4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylbenzoate
CID 143322527
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
methyl 3-[(2S)-2-methylpyrrolidine-1-carbonyl]benzoate
CID 138479596
azetidin-1-yl-[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]methanone
CID 44590148
methyl 3-methyl-4-(oxiran-2-yl)benzoate
CID 176562012
methyl 3-methyl-4-(oxan-4-yl)benzoate
CID 163758903
(3,4-dimethoxyphenyl)-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 51856046
methyl 3-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-4-methylbenzoate
CID 46614985
methyl 4-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]benzoate
CID 38349038
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 55456062
methyl 4-fluoro-3-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]benzoate
CID 86994028

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(2E)-2-[(E)-1,3-bis(phosphanyloxy)prop-1-enyl]-4-chloropenta-2,4-dienoyl]pyrrolidin-2-yl]-3-methylbenzoate?
The IUPAC name of methyl 4-[1-[(2E)-2-[(E)-1,3-bis(phosphanyloxy)prop-1-enyl]-4-chloropenta-2,4-dienoyl]pyrrolidin-2-yl]-3-methylbenzoate (CID 143322543) is methyl 4-[1-[(2E)-2-[(E)-1,3-bis(phosphanyloxy)prop-1-enyl]-4-chloropenta-2,4-dienoyl]pyrrolidin-2-yl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[1-[(2E)-2-[(E)-1,3-bis(phosphanyloxy)prop-1-enyl]-4-chloropenta-2,4-dienoyl]pyrrolidin-2-yl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[1-[(2E)-2-[(E)-1,3-bis(phosphanyloxy)prop-1-enyl]-4-chloropenta-2,4-dienoyl]pyrrolidin-2-yl]-3-methylbenzoate is C=C(Cl)/C=C(C(=O)N1CCCC1c1ccc(C(=O)OC)cc1C)\C(=C/COP)OP.
What is the InChIKey of methyl 4-[1-[(2E)-2-[(E)-1,3-bis(phosphanyloxy)prop-1-enyl]-4-chloropenta-2,4-dienoyl]pyrrolidin-2-yl]-3-methylbenzoate?
The InChIKey is HVYNUESZUKHWID-SPDWQDPISA-N. The full InChI is InChI=1S/C21H26ClNO5P2/c1-13-11-15(21(25)26-3)6-7-16(13)18-5-4-9-23(18)20(24)17(12-14(2)22)19(28-30)8-10-27-29/h6-8,11-12,18H,2,4-5,9-10,29-30H2,1,3H3/b17-12+,19-8+.
What are the key properties of methyl 4-[1-[(2E)-2-[(E)-1,3-bis(phosphanyloxy)prop-1-enyl]-4-chloropenta-2,4-dienoyl]pyrrolidin-2-yl]-3-methylbenzoate?
methyl 4-[1-[(2E)-2-[(E)-1,3-bis(phosphanyloxy)prop-1-enyl]-4-chloropenta-2,4-dienoyl]pyrrolidin-2-yl]-3-methylbenzoate has a molecular weight of 469.84 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(2E)-2-[(E)-1,3-bis(phosphanyloxy)prop-1-enyl]-4-chloropenta-2,4-dienoyl]pyrrolidin-2-yl]-3-methylbenzoate is sourced from PubChem (CID 143322543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).