(3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1-ethylcyclopropyl)methoxy]-6-prop-1-en-2-ylisoindol-1-one

C30H29Cl2NO2 — CID 158631003

IUPAC(3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1-ethylcyclopropyl)methoxy]-6-prop-1-en-2-ylisoindol-1-one
SMILESC=C(C)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCC1(CC)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C30H29Cl2NO2/c1-4-29(15-16-29)19-35-30(23-8-12-25(32)13-9-23)27-14-7-22(20(2)3)17-26(27)28(34)33(30)18-21-5-10-24(31)11-6-21/h5-14,17H,2,4,15-16,18-19H2,1,3H3/t30-/m1/s1
InChIKeyHZEQIJDAFDPURH-SSEXGKCCSA-N
MW506.47 g/mol
LogP8.09
Rot. Bonds8

About (3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1-ethylcyclopropyl)methoxy]-6-prop-1-en-2-ylisoindol-1-one

(3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1-ethylcyclopropyl)methoxy]-6-prop-1-en-2-ylisoindol-1-one (PubChem CID 158631003) has the molecular formula C30H29Cl2NO2 and a molecular weight of 506.47 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1-ethylcyclopropyl)methoxy]-6-prop-1-en-2-ylisoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1-ethylcyclopropyl)methoxy]-6-prop-1-en-2-ylisoindol-1-one
PubChem CID158631003
Molecular FormulaC30H29Cl2NO2
Molecular Weight506.47 g/mol
Exact Mass505.16
IUPAC Name(3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1-ethylcyclopropyl)methoxy]-6-prop-1-en-2-ylisoindol-1-one
SMILESC=C(C)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCC1(CC)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C30H29Cl2NO2/c1-4-29(15-16-29)19-35-30(23-8-12-25(32)13-9-23)27-14-7-22(20(2)3)17-26(27)28(34)33(30)18-21-5-10-24(31)11-6-21/h5-14,17H,2,4,15-16,18-19H2,1,3H3/t30-/m1/s1
InChIKeyHZEQIJDAFDPURH-SSEXGKCCSA-N
XLogP8.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.47
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-acetyl-2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
CID 135281703
2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 135281565
1-[[5-bromo-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile
CID 135281517
(3S)-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 51349847
2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
CID 56672033
6-bromo-3-[2-(bromomethyl)-3-hydroxy-2-methylpropoxy]-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]isoindol-1-one
CID 135281524
3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-hydroxy-4-oxocyclopentyl)oxy-6-prop-1-en-2-ylisoindol-1-one
CID 172812000
3-(4-chlorophenyl)-3-hydroxy-6-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one
CID 118601659
(3R)-3-(4-chlorophenyl)-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)-2-[(5-methoxy-2-pyridinyl)methyl]isoindol-1-one
CID 154587065
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(2-hydroxypropan-2-yl)-3-[(3-methyloxetan-3-yl)methoxy]isoindol-1-one
CID 135282077
6-[[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282594
3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6-prop-1-en-2-yl-3H-isoindol-1-one
CID 175831742

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1-ethylcyclopropyl)methoxy]-6-prop-1-en-2-ylisoindol-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1-ethylcyclopropyl)methoxy]-6-prop-1-en-2-ylisoindol-1-one (CID 158631003) is (3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1-ethylcyclopropyl)methoxy]-6-prop-1-en-2-ylisoindol-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1-ethylcyclopropyl)methoxy]-6-prop-1-en-2-ylisoindol-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1-ethylcyclopropyl)methoxy]-6-prop-1-en-2-ylisoindol-1-one is C=C(C)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCC1(CC)CC1)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1-ethylcyclopropyl)methoxy]-6-prop-1-en-2-ylisoindol-1-one?
The InChIKey is HZEQIJDAFDPURH-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H29Cl2NO2/c1-4-29(15-16-29)19-35-30(23-8-12-25(32)13-9-23)27-14-7-22(20(2)3)17-26(27)28(34)33(30)18-21-5-10-24(31)11-6-21/h5-14,17H,2,4,15-16,18-19H2,1,3H3/t30-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1-ethylcyclopropyl)methoxy]-6-prop-1-en-2-ylisoindol-1-one?
(3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1-ethylcyclopropyl)methoxy]-6-prop-1-en-2-ylisoindol-1-one has a molecular weight of 506.47 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1-ethylcyclopropyl)methoxy]-6-prop-1-en-2-ylisoindol-1-one is sourced from PubChem (CID 158631003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).