7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one

C30H35N3O7 — CID 155555746

About 7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one

7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one (PubChem CID 155555746) has the molecular formula C30H35N3O7 and a molecular weight of 549.62 g/mol. Its IUPAC name is 7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

• Compound Name: 7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one
• PubChem CID: 155555746
• Molecular Formula: C30H35N3O7
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.25
• IUPAC Name: 7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one
• SMILES: CCN(CC)c1ccc2cc(C(=O)N3CCN(C(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)CC3)c(=O)oc2c1
• InChI: InChI=1S/C30H35N3O7/c1-6-31(7-2)22-10-9-21-18-23(30(36)40-24(21)19-22)29(35)33-14-12-32(13-15-33)27(34)11-8-20-16-25(37-3)28(39-5)26(17-20)38-4/h8-11,16-19H,6-7,12-15H2,1-5H3/b11-8+
• InChIKey: OHQNYKWHEBNVCB-DHZHZOJOSA-N
• XLogP: 3.66
• TPSA: 101.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one?

The IUPAC name of 7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one (CID 155555746) is 7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one.

What is the SMILES notation for 7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one?

The canonical SMILES for 7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one is CCN(CC)c1ccc2cc(C(=O)N3CCN(C(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)CC3)c(=O)oc2c1.

What is the InChIKey of 7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one?

The InChIKey is OHQNYKWHEBNVCB-DHZHZOJOSA-N. The full InChI is InChI=1S/C30H35N3O7/c1-6-31(7-2)22-10-9-21-18-23(30(36)40-24(21)19-22)29(35)33-14-12-32(13-15-33)27(34)11-8-20-16-25(37-3)28(39-5)26(17-20)38-4/h8-11,16-19H,6-7,12-15H2,1-5H3/b11-8+.

What are the key properties of 7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one?

7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one has a molecular weight of 549.62 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(diethylamino)-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 155555746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).