8-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one

C30H31NO5 — CID 164861171

IUPAC8-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one
SMILESCCN(CCCCc1ccc(-c2cc(=O)c3ccc4c(c3o2)OCO4)cc1)Cc1ccccc1OC
InChIInChI=1S/C30H31NO5/c1-3-31(19-23-9-4-5-10-26(23)33-2)17-7-6-8-21-11-13-22(14-12-21)28-18-25(32)24-15-16-27-30(29(24)36-28)35-20-34-27/h4-5,9-16,18H,3,6-8,17,19-20H2,1-2H3
InChIKeyQPCOBHINQUTYRI-UHFFFAOYSA-N
MW485.58 g/mol
LogP6.04
Rot. Bonds10

About 8-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one

8-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one (PubChem CID 164861171) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is 8-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one.

Molecular Properties

Compound Name8-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one
PubChem CID164861171
Molecular FormulaC30H31NO5
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Name8-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one
SMILESCCN(CCCCc1ccc(-c2cc(=O)c3ccc4c(c3o2)OCO4)cc1)Cc1ccccc1OC
InChIInChI=1S/C30H31NO5/c1-3-31(19-23-9-4-5-10-26(23)33-2)17-7-6-8-21-11-13-22(14-12-21)28-18-25(32)24-15-16-27-30(29(24)36-28)35-20-34-27/h4-5,9-16,18H,3,6-8,17,19-20H2,1-2H3
InChIKeyQPCOBHINQUTYRI-UHFFFAOYSA-N
XLogP6.04
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one?
The IUPAC name of 8-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one (CID 164861171) is 8-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one.
What is the SMILES notation for 8-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one?
The canonical SMILES for 8-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one is CCN(CCCCc1ccc(-c2cc(=O)c3ccc4c(c3o2)OCO4)cc1)Cc1ccccc1OC.
What is the InChIKey of 8-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one?
The InChIKey is QPCOBHINQUTYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5/c1-3-31(19-23-9-4-5-10-26(23)33-2)17-7-6-8-21-11-13-22(14-12-21)28-18-25(32)24-15-16-27-30(29(24)36-28)35-20-34-27/h4-5,9-16,18H,3,6-8,17,19-20H2,1-2H3.
What are the key properties of 8-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one?
8-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one has a molecular weight of 485.58 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one is sourced from PubChem (CID 164861171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).