1-O-benzhydryl 4-O-(9H-fluoren-9-ylmethyl) (2E)-2-ethylidenebutanedioate;(E)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]but-2-enoic acid

C53H46O8 — CID 158692976

IUPAC1-O-benzhydryl 4-O-(9H-fluoren-9-ylmethyl) (2E)-2-ethylidenebutanedioate;(E)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]but-2-enoic acid
SMILESC/C=C(\CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.C/C=C(\CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H28O4.C20H18O4/c1-2-23(33(35)37-32(24-13-5-3-6-14-24)25-15-7-4-8-16-25)21-31(34)36-22-30-28-19-11-9-17-26(28)27-18-10-12-20-29(27)30;1-2-13(20(22)23)11-19(21)24-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h2-20,30,32H,21-22H2,1H3;2-10,18H,11-12H2,1H3,(H,22,23)/b23-2+;13-2+
InChIKeyIGOWFEIBZSYTBZ-RXHOZHBSSA-N
MW810.94 g/mol
LogP10.77
Rot. Bonds13

About 1-O-benzhydryl 4-O-(9H-fluoren-9-ylmethyl) (2E)-2-ethylidenebutanedioate;(E)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]but-2-enoic acid

1-O-benzhydryl 4-O-(9H-fluoren-9-ylmethyl) (2E)-2-ethylidenebutanedioate;(E)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]but-2-enoic acid (PubChem CID 158692976) has the molecular formula C53H46O8 and a molecular weight of 810.94 g/mol. Its IUPAC name is 1-O-benzhydryl 4-O-(9H-fluoren-9-ylmethyl) (2E)-2-ethylidenebutanedioate;(E)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]but-2-enoic acid.

Molecular Properties

Compound Name1-O-benzhydryl 4-O-(9H-fluoren-9-ylmethyl) (2E)-2-ethylidenebutanedioate;(E)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]but-2-enoic acid
PubChem CID158692976
Molecular FormulaC53H46O8
Molecular Weight810.94 g/mol
Exact Mass810.32
IUPAC Name1-O-benzhydryl 4-O-(9H-fluoren-9-ylmethyl) (2E)-2-ethylidenebutanedioate;(E)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]but-2-enoic acid
SMILESC/C=C(\CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.C/C=C(\CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H28O4.C20H18O4/c1-2-23(33(35)37-32(24-13-5-3-6-14-24)25-15-7-4-8-16-25)21-31(34)36-22-30-28-19-11-9-17-26(28)27-18-10-12-20-29(27)30;1-2-13(20(22)23)11-19(21)24-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h2-20,30,32H,21-22H2,1H3;2-10,18H,11-12H2,1H3,(H,22,23)/b23-2+;13-2+
InChIKeyIGOWFEIBZSYTBZ-RXHOZHBSSA-N
XLogP10.77
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.94
LogP ≤ 510.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-benzhydryl 4-O-(9H-fluoren-9-ylmethyl) (2E)-2-ethylidenebutanedioate;(E)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate
CID 59055681
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891
9H-fluoren-9-ylmethyl 2-aminoacetate
CID 5185129
2-amino-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 14559129
(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid
CID 159963663
9H-fluoren-9-ylmethyl 2-phenylacetate
CID 90913061
9H-fluoren-9-ylmethyl 2-(methoxyamino)acetate
CID 146329215
4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate
CID 159838326
9H-fluoren-9-ylmethyl 2-formyloxy-2-phenylacetate
CID 54093307
(2S)-2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 54296173
(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-phenylpropanoic acid
CID 70650161
bis(9H-fluoren-9-ylmethyl) (2S)-2-aminobutanedioate
CID 11511488

Frequently Asked Questions

What is the IUPAC name of 1-O-benzhydryl 4-O-(9H-fluoren-9-ylmethyl) (2E)-2-ethylidenebutanedioate;(E)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]but-2-enoic acid?
The IUPAC name of 1-O-benzhydryl 4-O-(9H-fluoren-9-ylmethyl) (2E)-2-ethylidenebutanedioate;(E)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]but-2-enoic acid (CID 158692976) is 1-O-benzhydryl 4-O-(9H-fluoren-9-ylmethyl) (2E)-2-ethylidenebutanedioate;(E)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]but-2-enoic acid.
What is the SMILES notation for 1-O-benzhydryl 4-O-(9H-fluoren-9-ylmethyl) (2E)-2-ethylidenebutanedioate;(E)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]but-2-enoic acid?
The canonical SMILES for 1-O-benzhydryl 4-O-(9H-fluoren-9-ylmethyl) (2E)-2-ethylidenebutanedioate;(E)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]but-2-enoic acid is C/C=C(\CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.C/C=C(\CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-O-benzhydryl 4-O-(9H-fluoren-9-ylmethyl) (2E)-2-ethylidenebutanedioate;(E)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]but-2-enoic acid?
The InChIKey is IGOWFEIBZSYTBZ-RXHOZHBSSA-N. The full InChI is InChI=1S/C33H28O4.C20H18O4/c1-2-23(33(35)37-32(24-13-5-3-6-14-24)25-15-7-4-8-16-25)21-31(34)36-22-30-28-19-11-9-17-26(28)27-18-10-12-20-29(27)30;1-2-13(20(22)23)11-19(21)24-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h2-20,30,32H,21-22H2,1H3;2-10,18H,11-12H2,1H3,(H,22,23)/b23-2+;13-2+.
What are the key properties of 1-O-benzhydryl 4-O-(9H-fluoren-9-ylmethyl) (2E)-2-ethylidenebutanedioate;(E)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]but-2-enoic acid?
1-O-benzhydryl 4-O-(9H-fluoren-9-ylmethyl) (2E)-2-ethylidenebutanedioate;(E)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]but-2-enoic acid has a molecular weight of 810.94 g/mol, XLogP of 10.77, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzhydryl 4-O-(9H-fluoren-9-ylmethyl) (2E)-2-ethylidenebutanedioate;(E)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]but-2-enoic acid is sourced from PubChem (CID 158692976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).