3-[4-[(2-chlorophenyl)-diphenylmethoxy]-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid

C45H38ClNO6 — CID 151699842

IUPAC3-[4-[(2-chlorophenyl)-diphenylmethoxy]-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
SMILESCOc1cc(CC(C)(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccc1OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C45H38ClNO6/c1-44(42(48)49,47-43(50)52-29-37-35-21-11-9-19-33(35)34-20-10-12-22-36(34)37)28-30-25-26-40(41(27-30)51-2)53-45(31-15-5-3-6-16-31,32-17-7-4-8-18-32)38-23-13-14-24-39(38)46/h3-27,37H,28-29H2,1-2H3,(H,47,50)(H,48,49)
InChIKeyREISAHOJZYWELL-UHFFFAOYSA-N
MW724.25 g/mol
LogP9.64
Rot. Bonds12

About 3-[4-[(2-chlorophenyl)-diphenylmethoxy]-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid

3-[4-[(2-chlorophenyl)-diphenylmethoxy]-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid (PubChem CID 151699842) has the molecular formula C45H38ClNO6 and a molecular weight of 724.25 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)-diphenylmethoxy]-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)-diphenylmethoxy]-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
PubChem CID151699842
Molecular FormulaC45H38ClNO6
Molecular Weight724.25 g/mol
Exact Mass723.24
IUPAC Name3-[4-[(2-chlorophenyl)-diphenylmethoxy]-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
SMILESCOc1cc(CC(C)(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccc1OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C45H38ClNO6/c1-44(42(48)49,47-43(50)52-29-37-35-21-11-9-19-33(35)34-20-10-12-22-36(34)37)28-30-25-26-40(41(27-30)51-2)53-45(31-15-5-3-6-16-31,32-17-7-4-8-18-32)38-23-13-14-24-39(38)46/h3-27,37H,28-29H2,1-2H3,(H,47,50)(H,48,49)
InChIKeyREISAHOJZYWELL-UHFFFAOYSA-N
XLogP9.64
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.25
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 171703044
3-(2,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 171703060
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid
CID 51885237
[(2-chlorophenyl)-diphenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 121233561
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[6-(2-methylphenyl)-3-pyridinyl]propanoic acid
CID 72557481
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 51341072
3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 104866483
3-(2,4-difluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 171703048
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid
CID 91128209
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(1-tritylimidazol-4-yl)propanoic acid
CID 172529180
CID 123635365
CID 123635365

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)-diphenylmethoxy]-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid?
The IUPAC name of 3-[4-[(2-chlorophenyl)-diphenylmethoxy]-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid (CID 151699842) is 3-[4-[(2-chlorophenyl)-diphenylmethoxy]-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)-diphenylmethoxy]-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[(2-chlorophenyl)-diphenylmethoxy]-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid is COc1cc(CC(C)(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccc1OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl.
What is the InChIKey of 3-[4-[(2-chlorophenyl)-diphenylmethoxy]-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid?
The InChIKey is REISAHOJZYWELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38ClNO6/c1-44(42(48)49,47-43(50)52-29-37-35-21-11-9-19-33(35)34-20-10-12-22-36(34)37)28-30-25-26-40(41(27-30)51-2)53-45(31-15-5-3-6-16-31,32-17-7-4-8-18-32)38-23-13-14-24-39(38)46/h3-27,37H,28-29H2,1-2H3,(H,47,50)(H,48,49).
What are the key properties of 3-[4-[(2-chlorophenyl)-diphenylmethoxy]-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid?
3-[4-[(2-chlorophenyl)-diphenylmethoxy]-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid has a molecular weight of 724.25 g/mol, XLogP of 9.64, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chlorophenyl)-diphenylmethoxy]-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid is sourced from PubChem (CID 151699842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).