(E)-4-[3-[(E)-3-carboxyprop-2-enoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxybut-2-enoic acid

C29H28O10 — CID 122181133

IUPAC(E)-4-[3-[(E)-3-carboxyprop-2-enoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxybut-2-enoic acid
SMILESCOc1ccc(-c2oc3c(CC=C(C)C)c(OC/C=C/C(=O)O)cc(O)c3c(=O)c2OC/C=C/C(=O)O)cc1
InChIInChI=1S/C29H28O10/c1-17(2)8-13-20-22(37-14-4-6-23(31)32)16-21(30)25-26(35)29(38-15-5-7-24(33)34)27(39-28(20)25)18-9-11-19(36-3)12-10-18/h4-12,16,30H,13-15H2,1-3H3,(H,31,32)(H,33,34)/b6-4+,7-5+
InChIKeyYGLNOUYNBIHEDR-YDFGWWAZSA-N
MW536.53 g/mol
LogP4.72
Rot. Bonds12

About (E)-4-[3-[(E)-3-carboxyprop-2-enoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxybut-2-enoic acid

(E)-4-[3-[(E)-3-carboxyprop-2-enoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxybut-2-enoic acid (PubChem CID 122181133) has the molecular formula C29H28O10 and a molecular weight of 536.53 g/mol. Its IUPAC name is (E)-4-[3-[(E)-3-carboxyprop-2-enoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[(E)-3-carboxyprop-2-enoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxybut-2-enoic acid
PubChem CID122181133
Molecular FormulaC29H28O10
Molecular Weight536.53 g/mol
Exact Mass536.17
IUPAC Name(E)-4-[3-[(E)-3-carboxyprop-2-enoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxybut-2-enoic acid
SMILESCOc1ccc(-c2oc3c(CC=C(C)C)c(OC/C=C/C(=O)O)cc(O)c3c(=O)c2OC/C=C/C(=O)O)cc1
InChIInChI=1S/C29H28O10/c1-17(2)8-13-20-22(37-14-4-6-23(31)32)16-21(30)25-26(35)29(38-15-5-7-24(33)34)27(39-28(20)25)18-9-11-19(36-3)12-10-18/h4-12,16,30H,13-15H2,1-3H3,(H,31,32)(H,33,34)/b6-4+,7-5+
InChIKeyYGLNOUYNBIHEDR-YDFGWWAZSA-N
XLogP4.72
TPSA152.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one
CID 53492213
4-[3-[3-[3-(3-carboxypropanoyloxy)propoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxypropoxy]-4-oxobutanoic acid
CID 122180873
7-hydroxy-3,5-dimethoxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
CID 24880410
2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 71660987
[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl] N,N-dimethylcarbamate
CID 171351577
5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 72714409
5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162982441
5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 156773012
5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-(4-morpholin-4-ylbutoxy)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 171354377
3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 14187155
3-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 71473528
3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 20833234

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[(E)-3-carboxyprop-2-enoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxybut-2-enoic acid?
The IUPAC name of (E)-4-[3-[(E)-3-carboxyprop-2-enoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxybut-2-enoic acid (CID 122181133) is (E)-4-[3-[(E)-3-carboxyprop-2-enoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxybut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[(E)-3-carboxyprop-2-enoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxybut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[(E)-3-carboxyprop-2-enoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxybut-2-enoic acid is COc1ccc(-c2oc3c(CC=C(C)C)c(OC/C=C/C(=O)O)cc(O)c3c(=O)c2OC/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[3-[(E)-3-carboxyprop-2-enoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxybut-2-enoic acid?
The InChIKey is YGLNOUYNBIHEDR-YDFGWWAZSA-N. The full InChI is InChI=1S/C29H28O10/c1-17(2)8-13-20-22(37-14-4-6-23(31)32)16-21(30)25-26(35)29(38-15-5-7-24(33)34)27(39-28(20)25)18-9-11-19(36-3)12-10-18/h4-12,16,30H,13-15H2,1-3H3,(H,31,32)(H,33,34)/b6-4+,7-5+.
What are the key properties of (E)-4-[3-[(E)-3-carboxyprop-2-enoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxybut-2-enoic acid?
(E)-4-[3-[(E)-3-carboxyprop-2-enoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxybut-2-enoic acid has a molecular weight of 536.53 g/mol, XLogP of 4.72, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[(E)-3-carboxyprop-2-enoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxybut-2-enoic acid is sourced from PubChem (CID 122181133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).