methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-[4-(2-phenylethoxy)phenyl]propanoate

C28H24O6 — CID 99990609

IUPACmethyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-[4-(2-phenylethoxy)phenyl]propanoate
SMILESCOC(=O)C[C@H](C1=C(O)c2ccccc2C(=O)C1=O)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C28H24O6/c1-33-24(29)17-23(25-26(30)21-9-5-6-10-22(21)27(31)28(25)32)19-11-13-20(14-12-19)34-16-15-18-7-3-2-4-8-18/h2-14,23,30H,15-17H2,1H3/t23-/m0/s1
InChIKeyPJAFHYKEVUOOGZ-QHCPKHFHSA-N
MW456.49 g/mol
LogP4.69
Rot. Bonds8

About methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-[4-(2-phenylethoxy)phenyl]propanoate

methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-[4-(2-phenylethoxy)phenyl]propanoate (PubChem CID 99990609) has the molecular formula C28H24O6 and a molecular weight of 456.49 g/mol. Its IUPAC name is methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-[4-(2-phenylethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-[4-(2-phenylethoxy)phenyl]propanoate
PubChem CID99990609
Molecular FormulaC28H24O6
Molecular Weight456.49 g/mol
Exact Mass456.16
IUPAC Namemethyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-[4-(2-phenylethoxy)phenyl]propanoate
SMILESCOC(=O)C[C@H](C1=C(O)c2ccccc2C(=O)C1=O)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C28H24O6/c1-33-24(29)17-23(25-26(30)21-9-5-6-10-22(21)27(31)28(25)32)19-11-13-20(14-12-19)34-16-15-18-7-3-2-4-8-18/h2-14,23,30H,15-17H2,1H3/t23-/m0/s1
InChIKeyPJAFHYKEVUOOGZ-QHCPKHFHSA-N
XLogP4.69
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
CID 99994785
methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-pyridin-4-ylpropyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-pyridin-4-ylpropanoate
CID 99998573
methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 91636507
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
N-ethyl-1-[4-(2-phenylethoxy)phenyl]propan-1-amine
CID 43280157
methyl (3R)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
CID 99994063
methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate
CID 91638048
methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate
CID 54295592
1-methoxy-4-(2-phenylethoxy)benzene
CID 101213669
3-amino-2-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 121229070
1-[4-(2-phenylethoxy)phenyl]ethanamine
CID 16785512
1-(3-phenoxy-1-phenylpropyl)-4-(2-phenylethoxy)benzene
CID 173321187

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-[4-(2-phenylethoxy)phenyl]propanoate?
The IUPAC name of methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-[4-(2-phenylethoxy)phenyl]propanoate (CID 99990609) is methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-[4-(2-phenylethoxy)phenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-[4-(2-phenylethoxy)phenyl]propanoate?
The canonical SMILES for methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-[4-(2-phenylethoxy)phenyl]propanoate is COC(=O)C[C@H](C1=C(O)c2ccccc2C(=O)C1=O)c1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-[4-(2-phenylethoxy)phenyl]propanoate?
The InChIKey is PJAFHYKEVUOOGZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H24O6/c1-33-24(29)17-23(25-26(30)21-9-5-6-10-22(21)27(31)28(25)32)19-11-13-20(14-12-19)34-16-15-18-7-3-2-4-8-18/h2-14,23,30H,15-17H2,1H3/t23-/m0/s1.
What are the key properties of methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-[4-(2-phenylethoxy)phenyl]propanoate?
methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-[4-(2-phenylethoxy)phenyl]propanoate has a molecular weight of 456.49 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-[4-(2-phenylethoxy)phenyl]propanoate is sourced from PubChem (CID 99990609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).