(3R)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide

C29H28FNO7 — CID 124891434

IUPAC(3R)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc([C@@H](CC(=O)NCCc2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)cc(OC)c1OC
InChIInChI=1S/C29H28FNO7/c1-35-23-14-18(15-24(36-2)28(23)37-3)21(16-25(32)31-13-12-17-8-10-19(30)11-9-17)26-27(33)20-6-4-5-7-22(20)38-29(26)34/h4-11,14-15,21,33H,12-13,16H2,1-3H3,(H,31,32)/t21-/m1/s1
InChIKeyRBICTJODMMLJMH-OAQYLSRUSA-N
MW521.54 g/mol
LogP4.54
Rot. Bonds10

About (3R)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide

(3R)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 124891434) has the molecular formula C29H28FNO7 and a molecular weight of 521.54 g/mol. Its IUPAC name is (3R)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(3R)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID124891434
Molecular FormulaC29H28FNO7
Molecular Weight521.54 g/mol
Exact Mass521.18
IUPAC Name(3R)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc([C@@H](CC(=O)NCCc2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)cc(OC)c1OC
InChIInChI=1S/C29H28FNO7/c1-35-23-14-18(15-24(36-2)28(23)37-3)21(16-25(32)31-13-12-17-8-10-19(30)11-9-17)26-27(33)20-6-4-5-7-22(20)38-29(26)34/h4-11,14-15,21,33H,12-13,16H2,1-3H3,(H,31,32)/t21-/m1/s1
InChIKeyRBICTJODMMLJMH-OAQYLSRUSA-N
XLogP4.54
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124891255
(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124890876
(3S)-N-[2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
CID 124891519
(3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124891299
3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 91973680
(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
CID 124891028
(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 124890969
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
CID 124891148
N-[(3,4-dichlorophenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
CID 91973523
(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 124891595
3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 91973526
(3R)-3-(1,3-benzodioxol-5-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
CID 124891079

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of (3R)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide (CID 124891434) is (3R)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for (3R)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for (3R)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc([C@@H](CC(=O)NCCc2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)cc(OC)c1OC.
What is the InChIKey of (3R)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is RBICTJODMMLJMH-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H28FNO7/c1-35-23-14-18(15-24(36-2)28(23)37-3)21(16-25(32)31-13-12-17-8-10-19(30)11-9-17)26-27(33)20-6-4-5-7-22(20)38-29(26)34/h4-11,14-15,21,33H,12-13,16H2,1-3H3,(H,31,32)/t21-/m1/s1.
What are the key properties of (3R)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
(3R)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 521.54 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 124891434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).