(1S)-2-(3-hydroxypropyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H27NO6 — CID 40850914

IUPAC(1S)-2-(3-hydroxypropyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCO)ccc1OCC(C)C
InChIInChI=1S/C25H27NO6/c1-15(2)14-31-19-10-9-16(13-20(19)30-3)22-21-23(28)17-7-4-5-8-18(17)32-24(21)25(29)26(22)11-6-12-27/h4-5,7-10,13,15,22,27H,6,11-12,14H2,1-3H3/t22-/m0/s1
InChIKeyPRJJPLQKKGHBNC-QFIPXVFZSA-N
MW437.49 g/mol
LogP3.76
Rot. Bonds8

About (1S)-2-(3-hydroxypropyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-2-(3-hydroxypropyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 40850914) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is (1S)-2-(3-hydroxypropyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-2-(3-hydroxypropyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID40850914
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name(1S)-2-(3-hydroxypropyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCO)ccc1OCC(C)C
InChIInChI=1S/C25H27NO6/c1-15(2)14-31-19-10-9-16(13-20(19)30-3)22-21-23(28)17-7-4-5-8-18(17)32-24(21)25(29)26(22)11-6-12-27/h4-5,7-10,13,15,22,27H,6,11-12,14H2,1-3H3/t22-/m0/s1
InChIKeyPRJJPLQKKGHBNC-QFIPXVFZSA-N
XLogP3.76
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2030452
(1S)-1-(4-hexoxy-3-methoxyphenyl)-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316894
(1S)-2-[3-(dimethylamino)propyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 39866307
1-(3,4-dimethoxyphenyl)-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706307
(1S)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-[[(2R)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2022884
(1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27350269
1-[3-methoxy-4-(2-methylpropoxy)phenyl]-7-methyl-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706685
(1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316461
1-(4-butoxy-3-methoxyphenyl)-2-[3-(dimethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702864
1-(4-hexoxy-3-methoxyphenyl)-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706346
2-(2-hydroxyethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19109174
(1R)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27350301

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(3-hydroxypropyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-2-(3-hydroxypropyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 40850914) is (1S)-2-(3-hydroxypropyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-2-(3-hydroxypropyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-2-(3-hydroxypropyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCO)ccc1OCC(C)C.
What is the InChIKey of (1S)-2-(3-hydroxypropyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is PRJJPLQKKGHBNC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27NO6/c1-15(2)14-31-19-10-9-16(13-20(19)30-3)22-21-23(28)17-7-4-5-8-18(17)32-24(21)25(29)26(22)11-6-12-27/h4-5,7-10,13,15,22,27H,6,11-12,14H2,1-3H3/t22-/m0/s1.
What are the key properties of (1S)-2-(3-hydroxypropyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-2-(3-hydroxypropyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 437.49 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(3-hydroxypropyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 40850914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).