ethyl (4R)-2-amino-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

C26H26BrNO6 — CID 6547238

IUPACethyl (4R)-2-amino-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C26H26BrNO6/c1-3-32-26(30)23-21(22-18(29)10-7-11-19(22)34-25(23)28)16-12-17(27)24(20(13-16)31-2)33-14-15-8-5-4-6-9-15/h4-6,8-9,12-13,21H,3,7,10-11,14,28H2,1-2H3/t21-/m1/s1
InChIKeyRSPGHEMFJKULON-OAQYLSRUSA-N
MW528.40 g/mol
LogP4.89
Rot. Bonds7

About ethyl (4R)-2-amino-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

ethyl (4R)-2-amino-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 6547238) has the molecular formula C26H26BrNO6 and a molecular weight of 528.40 g/mol. Its IUPAC name is ethyl (4R)-2-amino-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-amino-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID6547238
Molecular FormulaC26H26BrNO6
Molecular Weight528.40 g/mol
Exact Mass527.09
IUPAC Nameethyl (4R)-2-amino-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C26H26BrNO6/c1-3-32-26(30)23-21(22-18(29)10-7-11-19(22)34-25(23)28)16-12-17(27)24(20(13-16)31-2)33-14-15-8-5-4-6-9-15/h4-6,8-9,12-13,21H,3,7,10-11,14,28H2,1-2H3/t21-/m1/s1
InChIKeyRSPGHEMFJKULON-OAQYLSRUSA-N
XLogP4.89
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.40
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126129057
methyl (4R)-2-amino-4-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126129785
methyl (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126131687
(4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126139001
ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6943950
(4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126133452
(4S)-2-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1312786
methyl (4S)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126146674
methyl (4S)-2-amino-4-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126132651
2-[9-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 4764429
(4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126151717
(4S)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126151719

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-amino-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of ethyl (4R)-2-amino-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 6547238) is ethyl (4R)-2-amino-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for ethyl (4R)-2-amino-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for ethyl (4R)-2-amino-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(OCc2ccccc2)c(OC)c1.
What is the InChIKey of ethyl (4R)-2-amino-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is RSPGHEMFJKULON-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H26BrNO6/c1-3-32-26(30)23-21(22-18(29)10-7-11-19(22)34-25(23)28)16-12-17(27)24(20(13-16)31-2)33-14-15-8-5-4-6-9-15/h4-6,8-9,12-13,21H,3,7,10-11,14,28H2,1-2H3/t21-/m1/s1.
What are the key properties of ethyl (4R)-2-amino-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
ethyl (4R)-2-amino-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 528.40 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-amino-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 6547238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).