3-(4-chlorophenyl)-3-[(3-hydroxy-4-methoxyphenyl)methoxy]-2-propylisoindol-1-one;3-(4-chlorophenyl)-3-[(4-methoxy-3-prop-2-enoxyphenyl)methoxy]-2-propylisoindol-1-one

C53H52Cl2N2O8 — CID 159967678

IUPAC3-(4-chlorophenyl)-3-[(3-hydroxy-4-methoxyphenyl)methoxy]-2-propylisoindol-1-one;3-(4-chlorophenyl)-3-[(4-methoxy-3-prop-2-enoxyphenyl)methoxy]-2-propylisoindol-1-one
SMILESC=CCOc1cc(COC2(c3ccc(Cl)cc3)c3ccccc3C(=O)N2CCC)ccc1OC.CCCN1C(=O)c2ccccc2C1(OCc1ccc(OC)c(O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C28H28ClNO4.C25H24ClNO4/c1-4-16-30-27(31)23-8-6-7-9-24(23)28(30,21-11-13-22(29)14-12-21)34-19-20-10-15-25(32-3)26(18-20)33-17-5-2;1-3-14-27-24(29)20-6-4-5-7-21(20)25(27,18-9-11-19(26)12-10-18)31-16-17-8-13-23(30-2)22(28)15-17/h5-15,18H,2,4,16-17,19H2,1,3H3;4-13,15,28H,3,14,16H2,1-2H3
InChIKeyOEDIUOLBVKMOPG-UHFFFAOYSA-N
MW915.91 g/mol
LogP11.53
Rot. Bonds17

About 3-(4-chlorophenyl)-3-[(3-hydroxy-4-methoxyphenyl)methoxy]-2-propylisoindol-1-one;3-(4-chlorophenyl)-3-[(4-methoxy-3-prop-2-enoxyphenyl)methoxy]-2-propylisoindol-1-one

3-(4-chlorophenyl)-3-[(3-hydroxy-4-methoxyphenyl)methoxy]-2-propylisoindol-1-one;3-(4-chlorophenyl)-3-[(4-methoxy-3-prop-2-enoxyphenyl)methoxy]-2-propylisoindol-1-one (PubChem CID 159967678) has the molecular formula C53H52Cl2N2O8 and a molecular weight of 915.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[(3-hydroxy-4-methoxyphenyl)methoxy]-2-propylisoindol-1-one;3-(4-chlorophenyl)-3-[(4-methoxy-3-prop-2-enoxyphenyl)methoxy]-2-propylisoindol-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[(3-hydroxy-4-methoxyphenyl)methoxy]-2-propylisoindol-1-one;3-(4-chlorophenyl)-3-[(4-methoxy-3-prop-2-enoxyphenyl)methoxy]-2-propylisoindol-1-one
PubChem CID159967678
Molecular FormulaC53H52Cl2N2O8
Molecular Weight915.91 g/mol
Exact Mass914.31
IUPAC Name3-(4-chlorophenyl)-3-[(3-hydroxy-4-methoxyphenyl)methoxy]-2-propylisoindol-1-one;3-(4-chlorophenyl)-3-[(4-methoxy-3-prop-2-enoxyphenyl)methoxy]-2-propylisoindol-1-one
SMILESC=CCOc1cc(COC2(c3ccc(Cl)cc3)c3ccccc3C(=O)N2CCC)ccc1OC.CCCN1C(=O)c2ccccc2C1(OCc1ccc(OC)c(O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C28H28ClNO4.C25H24ClNO4/c1-4-16-30-27(31)23-8-6-7-9-24(23)28(30,21-11-13-22(29)14-12-21)34-19-20-10-15-25(32-3)26(18-20)33-17-5-2;1-3-14-27-24(29)20-6-4-5-7-21(20)25(27,18-9-11-19(26)12-10-18)31-16-17-8-13-23(30-2)22(28)15-17/h5-15,18H,2,4,16-17,19H2,1,3H3;4-13,15,28H,3,14,16H2,1-2H3
InChIKeyOEDIUOLBVKMOPG-UHFFFAOYSA-N
XLogP11.53
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.91
LogP ≤ 511.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)-3-[(3-hydroxy-4-methoxyphenyl)methoxy]-2-propylisoindol-1-one;3-(4-chlorophenyl)-3-[(4-methoxy-3-prop-2-enoxyphenyl)methoxy]-2-propylisoindol-1-one with MolForge

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Related Compounds

2-[(3-hydroxy-4-methoxyphenyl)methoxy]isoindole-1,3-dione
CID 15924368
(4-methoxy-3-prop-2-enoxyphenyl)methanol
CID 28562283
3-(4-chlorophenyl)-3-(4-hydroxybutoxy)-2-[2-(4-nitrophenyl)ethyl]isoindol-1-one
CID 44595459
bis(3,3-bis[3,4-bis(prop-2-enoxy)phenyl]indol-1-id-2-one);tungsten(2+)
CID 169008032
N-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 60883199
2-[2-(4-aminophenyl)ethyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one
CID 51349564
2-methoxy-5-[(4-propylpiperazin-1-yl)methyl]phenol
CID 115280838
(3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1-ethylcyclopropyl)methoxy]-6-prop-1-en-2-ylisoindol-1-one
CID 158631003
2-benzyl-3-(4-chlorophenyl)-3-(4-hydroxycyclopent-2-en-1-yl)oxyisoindol-1-one
CID 67186785
(2S)-2-(3-methoxy-4-prop-2-enoxyphenyl)-1-methyl-2,3-dihydroquinazolin-4-one
CID 40790488
2-[(4-bromophenyl)methyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one
CID 51351393
prop-2-enyl 2-hydroxy-3-(4-methoxy-3-prop-2-enoxyphenyl)propanoate
CID 149406370

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[(3-hydroxy-4-methoxyphenyl)methoxy]-2-propylisoindol-1-one;3-(4-chlorophenyl)-3-[(4-methoxy-3-prop-2-enoxyphenyl)methoxy]-2-propylisoindol-1-one?
The IUPAC name of 3-(4-chlorophenyl)-3-[(3-hydroxy-4-methoxyphenyl)methoxy]-2-propylisoindol-1-one;3-(4-chlorophenyl)-3-[(4-methoxy-3-prop-2-enoxyphenyl)methoxy]-2-propylisoindol-1-one (CID 159967678) is 3-(4-chlorophenyl)-3-[(3-hydroxy-4-methoxyphenyl)methoxy]-2-propylisoindol-1-one;3-(4-chlorophenyl)-3-[(4-methoxy-3-prop-2-enoxyphenyl)methoxy]-2-propylisoindol-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[(3-hydroxy-4-methoxyphenyl)methoxy]-2-propylisoindol-1-one;3-(4-chlorophenyl)-3-[(4-methoxy-3-prop-2-enoxyphenyl)methoxy]-2-propylisoindol-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-3-[(3-hydroxy-4-methoxyphenyl)methoxy]-2-propylisoindol-1-one;3-(4-chlorophenyl)-3-[(4-methoxy-3-prop-2-enoxyphenyl)methoxy]-2-propylisoindol-1-one is C=CCOc1cc(COC2(c3ccc(Cl)cc3)c3ccccc3C(=O)N2CCC)ccc1OC.CCCN1C(=O)c2ccccc2C1(OCc1ccc(OC)c(O)c1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-[(3-hydroxy-4-methoxyphenyl)methoxy]-2-propylisoindol-1-one;3-(4-chlorophenyl)-3-[(4-methoxy-3-prop-2-enoxyphenyl)methoxy]-2-propylisoindol-1-one?
The InChIKey is OEDIUOLBVKMOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO4.C25H24ClNO4/c1-4-16-30-27(31)23-8-6-7-9-24(23)28(30,21-11-13-22(29)14-12-21)34-19-20-10-15-25(32-3)26(18-20)33-17-5-2;1-3-14-27-24(29)20-6-4-5-7-21(20)25(27,18-9-11-19(26)12-10-18)31-16-17-8-13-23(30-2)22(28)15-17/h5-15,18H,2,4,16-17,19H2,1,3H3;4-13,15,28H,3,14,16H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-3-[(3-hydroxy-4-methoxyphenyl)methoxy]-2-propylisoindol-1-one;3-(4-chlorophenyl)-3-[(4-methoxy-3-prop-2-enoxyphenyl)methoxy]-2-propylisoindol-1-one?
3-(4-chlorophenyl)-3-[(3-hydroxy-4-methoxyphenyl)methoxy]-2-propylisoindol-1-one;3-(4-chlorophenyl)-3-[(4-methoxy-3-prop-2-enoxyphenyl)methoxy]-2-propylisoindol-1-one has a molecular weight of 915.91 g/mol, XLogP of 11.53, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[(3-hydroxy-4-methoxyphenyl)methoxy]-2-propylisoindol-1-one;3-(4-chlorophenyl)-3-[(4-methoxy-3-prop-2-enoxyphenyl)methoxy]-2-propylisoindol-1-one is sourced from PubChem (CID 159967678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).