2-[4-(4-chloro-1-hydroxy-7-phenylmethoxyisoindol-2-yl)phenyl]acetic acid

C23H18ClNO4 — CID 90984909

IUPAC2-[4-(4-chloro-1-hydroxy-7-phenylmethoxyisoindol-2-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-n2cc3c(Cl)ccc(OCc4ccccc4)c3c2O)cc1
InChIInChI=1S/C23H18ClNO4/c24-19-10-11-20(29-14-16-4-2-1-3-5-16)22-18(19)13-25(23(22)28)17-8-6-15(7-9-17)12-21(26)27/h1-11,13,28H,12,14H2,(H,26,27)
InChIKeyDTWUROYZUJZZJQ-UHFFFAOYSA-N
MW407.85 g/mol
LogP5.20
Rot. Bonds6

About 2-[4-(4-chloro-1-hydroxy-7-phenylmethoxyisoindol-2-yl)phenyl]acetic acid

2-[4-(4-chloro-1-hydroxy-7-phenylmethoxyisoindol-2-yl)phenyl]acetic acid (PubChem CID 90984909) has the molecular formula C23H18ClNO4 and a molecular weight of 407.85 g/mol. Its IUPAC name is 2-[4-(4-chloro-1-hydroxy-7-phenylmethoxyisoindol-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chloro-1-hydroxy-7-phenylmethoxyisoindol-2-yl)phenyl]acetic acid
PubChem CID90984909
Molecular FormulaC23H18ClNO4
Molecular Weight407.85 g/mol
Exact Mass407.09
IUPAC Name2-[4-(4-chloro-1-hydroxy-7-phenylmethoxyisoindol-2-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-n2cc3c(Cl)ccc(OCc4ccccc4)c3c2O)cc1
InChIInChI=1S/C23H18ClNO4/c24-19-10-11-20(29-14-16-4-2-1-3-5-16)22-18(19)13-25(23(22)28)17-8-6-15(7-9-17)12-21(26)27/h1-11,13,28H,12,14H2,(H,26,27)
InChIKeyDTWUROYZUJZZJQ-UHFFFAOYSA-N
XLogP5.20
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.85
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(7-chloro-3-oxo-4-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetic acid
CID 24769378
2-[4-[(2,5-dichlorophenoxy)methyl]phenyl]acetic acid
CID 22684497
2-(2,5-dichloro-4-phenylmethoxyphenyl)acetic acid
CID 5002950
2-[4-[(6-chloro-2-fluoro-3-phenylmethoxybenzoyl)amino]phenyl]acetic acid
CID 24957188
2-[4-[(2-bromo-4-phenylphenoxy)methyl]phenyl]acetic acid
CID 22682634
2-[4-(phenoxymethyl)phenyl]acetic acid
CID 12832053
2-[4-(4,9-diethoxy-6-fluoro-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetic acid
CID 91006952
ethyl 2-[4-(4,9-diethoxy-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetate
CID 91421872
2-[3-[(2,4-dichlorophenoxy)methyl]phenyl]acetic acid
CID 155146115
2-[4-[(3-bromo-2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]phenyl]acetic acid
CID 11441746
ethyl 2-[4-(4-chloro-1-hydroxy-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate
CID 59549944
chloro hypochlorite;2-phenylacetic acid
CID 174297587

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-1-hydroxy-7-phenylmethoxyisoindol-2-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(4-chloro-1-hydroxy-7-phenylmethoxyisoindol-2-yl)phenyl]acetic acid (CID 90984909) is 2-[4-(4-chloro-1-hydroxy-7-phenylmethoxyisoindol-2-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-chloro-1-hydroxy-7-phenylmethoxyisoindol-2-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(4-chloro-1-hydroxy-7-phenylmethoxyisoindol-2-yl)phenyl]acetic acid is O=C(O)Cc1ccc(-n2cc3c(Cl)ccc(OCc4ccccc4)c3c2O)cc1.
What is the InChIKey of 2-[4-(4-chloro-1-hydroxy-7-phenylmethoxyisoindol-2-yl)phenyl]acetic acid?
The InChIKey is DTWUROYZUJZZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO4/c24-19-10-11-20(29-14-16-4-2-1-3-5-16)22-18(19)13-25(23(22)28)17-8-6-15(7-9-17)12-21(26)27/h1-11,13,28H,12,14H2,(H,26,27).
What are the key properties of 2-[4-(4-chloro-1-hydroxy-7-phenylmethoxyisoindol-2-yl)phenyl]acetic acid?
2-[4-(4-chloro-1-hydroxy-7-phenylmethoxyisoindol-2-yl)phenyl]acetic acid has a molecular weight of 407.85 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-1-hydroxy-7-phenylmethoxyisoindol-2-yl)phenyl]acetic acid is sourced from PubChem (CID 90984909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).