(Z)-but-2-enedioic acid;[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone

C27H31NO8 — CID 175339841

IUPAC(Z)-but-2-enedioic acid;[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2oc3ccc(OCC(O)CNC(C)C)cc3c2C)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H27NO4.C4H4O4/c1-14(2)24-12-18(25)13-27-19-9-10-21-20(11-19)16(4)23(28-21)22(26)17-7-5-15(3)6-8-17;5-3(6)1-2-4(7)8/h5-11,14,18,24-25H,12-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVAZMPVFPBFPCHH-BTJKTKAUSA-N
MW497.54 g/mol
LogP3.73
Rot. Bonds10

About (Z)-but-2-enedioic acid;[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone

(Z)-but-2-enedioic acid;[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone (PubChem CID 175339841) has the molecular formula C27H31NO8 and a molecular weight of 497.54 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone
PubChem CID175339841
Molecular FormulaC27H31NO8
Molecular Weight497.54 g/mol
Exact Mass497.20
IUPAC Name(Z)-but-2-enedioic acid;[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2oc3ccc(OCC(O)CNC(C)C)cc3c2C)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H27NO4.C4H4O4/c1-14(2)24-12-18(25)13-27-19-9-10-21-20(11-19)16(4)23(28-21)22(26)17-7-5-15(3)6-8-17;5-3(6)1-2-4(7)8/h5-11,14,18,24-25H,12-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVAZMPVFPBFPCHH-BTJKTKAUSA-N
XLogP3.73
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 25464874
(4-chlorophenyl)-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methanone
CID 70524382
N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]-4-(2-methylpropoxy)benzamide
CID 4092512
(Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol
CID 158038084
1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-methoxyethanone
CID 125358144
1-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-methoxyethanone
CID 125358145
2-(hydroxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;oxalic acid
CID 12681857
5-methoxy-3-methyl-N'-(4-methylbenzoyl)-1-benzofuran-2-carbohydrazide
CID 8913378
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
2-[2-hydroxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 101042913
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736698

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of (Z)-but-2-enedioic acid;[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone (CID 175339841) is (Z)-but-2-enedioic acid;[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for (Z)-but-2-enedioic acid;[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for (Z)-but-2-enedioic acid;[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2oc3ccc(OCC(O)CNC(C)C)cc3c2C)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone?
The InChIKey is VAZMPVFPBFPCHH-BTJKTKAUSA-N. The full InChI is InChI=1S/C23H27NO4.C4H4O4/c1-14(2)24-12-18(25)13-27-19-9-10-21-20(11-19)16(4)23(28-21)22(26)17-7-5-15(3)6-8-17;5-3(6)1-2-4(7)8/h5-11,14,18,24-25H,12-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone?
(Z)-but-2-enedioic acid;[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone has a molecular weight of 497.54 g/mol, XLogP of 3.73, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 175339841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).