3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide

C30H28ClFN2O5 — CID 3387477

IUPAC3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C30H28ClFN2O5/c1-38-15-5-14-33(30(37)22-6-4-7-24(31)16-22)19-28(35)34(17-21-10-12-25(32)13-11-21)18-23-20-39-27-9-3-2-8-26(27)29(23)36/h2-4,6-13,16,20H,5,14-15,17-19H2,1H3
InChIKeySMEVOFYHDBUQCO-UHFFFAOYSA-N
MW551.01 g/mol
LogP5.29
Rot. Bonds11

About 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide

3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (PubChem CID 3387477) has the molecular formula C30H28ClFN2O5 and a molecular weight of 551.01 g/mol. Its IUPAC name is 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
PubChem CID3387477
Molecular FormulaC30H28ClFN2O5
Molecular Weight551.01 g/mol
Exact Mass550.17
IUPAC Name3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C30H28ClFN2O5/c1-38-15-5-14-33(30(37)22-6-4-7-24(31)16-22)19-28(35)34(17-21-10-12-25(32)13-11-21)18-23-20-39-27-9-3-2-8-26(27)29(23)36/h2-4,6-13,16,20H,5,14-15,17-19H2,1H3
InChIKeySMEVOFYHDBUQCO-UHFFFAOYSA-N
XLogP5.29
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.01
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide (CID 3387477) is 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?
The InChIKey is SMEVOFYHDBUQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN2O5/c1-38-15-5-14-33(30(37)22-6-4-7-24(31)16-22)19-28(35)34(17-21-10-12-25(32)13-11-21)18-23-20-39-27-9-3-2-8-26(27)29(23)36/h2-4,6-13,16,20H,5,14-15,17-19H2,1H3.
What are the key properties of 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide?
3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 551.01 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 3387477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).