[(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] 4-hydroxy-3,5-bis(phenylmethoxy)benzoate

C30H29NO8 — CID 11562805

IUPAC[(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] 4-hydroxy-3,5-bis(phenylmethoxy)benzoate
SMILESCCOC(=O)/C=C1\NC(=O)[C@@H]1[C@@H](C)OC(=O)c1cc(OCc2ccccc2)c(O)c(OCc2ccccc2)c1
InChIInChI=1S/C30H29NO8/c1-3-36-26(32)16-23-27(29(34)31-23)19(2)39-30(35)22-14-24(37-17-20-10-6-4-7-11-20)28(33)25(15-22)38-18-21-12-8-5-9-13-21/h4-16,19,27,33H,3,17-18H2,1-2H3,(H,31,34)/b23-16-/t19-,27-/m1/s1
InChIKeyWJMUWEBGODGZSG-OXHAUKAOSA-N
MW531.56 g/mol
LogP4.29
Rot. Bonds11

About [(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] 4-hydroxy-3,5-bis(phenylmethoxy)benzoate

[(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] 4-hydroxy-3,5-bis(phenylmethoxy)benzoate (PubChem CID 11562805) has the molecular formula C30H29NO8 and a molecular weight of 531.56 g/mol. Its IUPAC name is [(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] 4-hydroxy-3,5-bis(phenylmethoxy)benzoate.

Molecular Properties

Compound Name[(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] 4-hydroxy-3,5-bis(phenylmethoxy)benzoate
PubChem CID11562805
Molecular FormulaC30H29NO8
Molecular Weight531.56 g/mol
Exact Mass531.19
IUPAC Name[(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] 4-hydroxy-3,5-bis(phenylmethoxy)benzoate
SMILESCCOC(=O)/C=C1\NC(=O)[C@@H]1[C@@H](C)OC(=O)c1cc(OCc2ccccc2)c(O)c(OCc2ccccc2)c1
InChIInChI=1S/C30H29NO8/c1-3-36-26(32)16-23-27(29(34)31-23)19(2)39-30(35)22-14-24(37-17-20-10-6-4-7-11-20)28(33)25(15-22)38-18-21-12-8-5-9-13-21/h4-16,19,27,33H,3,17-18H2,1-2H3,(H,31,34)/b23-16-/t19-,27-/m1/s1
InChIKeyWJMUWEBGODGZSG-OXHAUKAOSA-N
XLogP4.29
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[(3S,4Z)-2-oxo-4-(2-oxo-2-phenylmethoxyethylidene)azetidin-3-yl]ethyl] 3,4,5-trimethoxybenzoate
CID 11691033
ethyl (2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)pyrrol-2-ylidene]acetate
CID 101467249
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
propan-2-yl 4-methoxy-3-phenylmethoxybenzoate
CID 82186215
butan-2-yl 3-methoxy-4-phenylmethoxybenzoate
CID 82186247
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
ethyl 3-(2-phenylmethoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 90905721
ethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate
CID 23087678
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] 4-hydroxy-3,5-bis(phenylmethoxy)benzoate?
The IUPAC name of [(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] 4-hydroxy-3,5-bis(phenylmethoxy)benzoate (CID 11562805) is [(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] 4-hydroxy-3,5-bis(phenylmethoxy)benzoate.
What is the SMILES notation for [(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] 4-hydroxy-3,5-bis(phenylmethoxy)benzoate?
The canonical SMILES for [(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] 4-hydroxy-3,5-bis(phenylmethoxy)benzoate is CCOC(=O)/C=C1\NC(=O)[C@@H]1[C@@H](C)OC(=O)c1cc(OCc2ccccc2)c(O)c(OCc2ccccc2)c1.
What is the InChIKey of [(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] 4-hydroxy-3,5-bis(phenylmethoxy)benzoate?
The InChIKey is WJMUWEBGODGZSG-OXHAUKAOSA-N. The full InChI is InChI=1S/C30H29NO8/c1-3-36-26(32)16-23-27(29(34)31-23)19(2)39-30(35)22-14-24(37-17-20-10-6-4-7-11-20)28(33)25(15-22)38-18-21-12-8-5-9-13-21/h4-16,19,27,33H,3,17-18H2,1-2H3,(H,31,34)/b23-16-/t19-,27-/m1/s1.
What are the key properties of [(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] 4-hydroxy-3,5-bis(phenylmethoxy)benzoate?
[(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] 4-hydroxy-3,5-bis(phenylmethoxy)benzoate has a molecular weight of 531.56 g/mol, XLogP of 4.29, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] 4-hydroxy-3,5-bis(phenylmethoxy)benzoate is sourced from PubChem (CID 11562805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).