(3S)-N-[2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)propanamide

C27H24FNO6 — CID 124891519

IUPAC(3S)-N-[2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
SMILESCOc1ccc([C@H](CC(=O)NCCc2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)cc1O
InChIInChI=1S/C27H24FNO6/c1-34-23-11-8-17(14-21(23)30)20(15-24(31)29-13-12-16-6-9-18(28)10-7-16)25-26(32)19-4-2-3-5-22(19)35-27(25)33/h2-11,14,20,30,32H,12-13,15H2,1H3,(H,29,31)/t20-/m0/s1
InChIKeyULLOFLIJJWGVGD-FQEVSTJZSA-N
MW477.49 g/mol
LogP4.23
Rot. Bonds8

About (3S)-N-[2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)propanamide

(3S)-N-[2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)propanamide (PubChem CID 124891519) has the molecular formula C27H24FNO6 and a molecular weight of 477.49 g/mol. Its IUPAC name is (3S)-N-[2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)propanamide.

Molecular Properties

Compound Name(3S)-N-[2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
PubChem CID124891519
Molecular FormulaC27H24FNO6
Molecular Weight477.49 g/mol
Exact Mass477.16
IUPAC Name(3S)-N-[2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
SMILESCOc1ccc([C@H](CC(=O)NCCc2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)cc1O
InChIInChI=1S/C27H24FNO6/c1-34-23-11-8-17(14-21(23)30)20(15-24(31)29-13-12-16-6-9-18(28)10-7-16)25-26(32)19-4-2-3-5-22(19)35-27(25)33/h2-11,14,20,30,32H,12-13,15H2,1H3,(H,29,31)/t20-/m0/s1
InChIKeyULLOFLIJJWGVGD-FQEVSTJZSA-N
XLogP4.23
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124891434
(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
(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)-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-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 124890969
(3R)-3-(1,3-benzodioxol-5-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
CID 124891079
(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 124891595
(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
3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54708507
N-[(3,4-dichlorophenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
CID 91973523

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)propanamide?
The IUPAC name of (3S)-N-[2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)propanamide (CID 124891519) is (3S)-N-[2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)propanamide.
What is the SMILES notation for (3S)-N-[2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)propanamide?
The canonical SMILES for (3S)-N-[2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)propanamide is COc1ccc([C@H](CC(=O)NCCc2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)cc1O.
What is the InChIKey of (3S)-N-[2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)propanamide?
The InChIKey is ULLOFLIJJWGVGD-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H24FNO6/c1-34-23-11-8-17(14-21(23)30)20(15-24(31)29-13-12-16-6-9-18(28)10-7-16)25-26(32)19-4-2-3-5-22(19)35-27(25)33/h2-11,14,20,30,32H,12-13,15H2,1H3,(H,29,31)/t20-/m0/s1.
What are the key properties of (3S)-N-[2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)propanamide?
(3S)-N-[2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)propanamide has a molecular weight of 477.49 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)propanamide is sourced from PubChem (CID 124891519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).