7-chloro-1-(4-hexoxy-3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H30ClNO5 — CID 18882444

IUPAC7-chloro-1-(4-hexoxy-3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2C1c1ccc(OCCCCCC)c(OC)c1
InChIInChI=1S/C28H30ClNO5/c1-5-7-8-9-13-34-21-11-10-18(15-23(21)33-4)25-24-26(31)19-16-20(29)17(3)14-22(19)35-27(24)28(32)30(25)12-6-2/h6,10-11,14-16,25H,2,5,7-9,12-13H2,1,3-4H3
InChIKeyNISVUNRTWRVBEQ-UHFFFAOYSA-N
MW496.00 g/mol
LogP6.45
Rot. Bonds10

About 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-1-(4-hexoxy-3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18882444) has the molecular formula C28H30ClNO5 and a molecular weight of 496.00 g/mol. Its IUPAC name is 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-chloro-1-(4-hexoxy-3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18882444
Molecular FormulaC28H30ClNO5
Molecular Weight496.00 g/mol
Exact Mass495.18
IUPAC Name7-chloro-1-(4-hexoxy-3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2C1c1ccc(OCCCCCC)c(OC)c1
InChIInChI=1S/C28H30ClNO5/c1-5-7-8-9-13-34-21-11-10-18(15-23(21)33-4)25-24-26(31)19-16-20(29)17(3)14-22(19)35-27(24)28(32)30(25)12-6-2/h6,10-11,14-16,25H,2,5,7-9,12-13H2,1,3-4H3
InChIKeyNISVUNRTWRVBEQ-UHFFFAOYSA-N
XLogP6.45
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.00
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-1-(3-methoxy-4-pentoxyphenyl)-6-methyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882550
7-chloro-2-[(2-chlorophenyl)methyl]-1-(3-methoxy-4-pentoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882598
7-chloro-6-methyl-1-(3-pentoxyphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882432
7-chloro-1-(3-methoxy-4-pentoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882738
2-butyl-7-chloro-1-(4-ethoxy-3-methoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882306
2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18811029
7-chloro-1-(3,4-dimethoxyphenyl)-6-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882259
7-chloro-1-(3-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882587
1-(4-butoxy-3-ethoxyphenyl)-7-chloro-6-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882288
7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882237
7-chloro-1-(4-ethylphenyl)-6-methyl-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882412
7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(2-methoxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882190

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18882444) is 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2C1c1ccc(OCCCCCC)c(OC)c1.
What is the InChIKey of 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is NISVUNRTWRVBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO5/c1-5-7-8-9-13-34-21-11-10-18(15-23(21)33-4)25-24-26(31)19-16-20(29)17(3)14-22(19)35-27(24)28(32)30(25)12-6-2/h6,10-11,14-16,25H,2,5,7-9,12-13H2,1,3-4H3.
What are the key properties of 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-chloro-1-(4-hexoxy-3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 496.00 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18882444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).