4-O-[7-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-5-nitroso-4-oxochromen-3-yl] 1-O-[2-(2-prop-2-ynoxyethoxy)ethyl] butanedioate

C32H33NO11 — CID 155404595

IUPAC4-O-[7-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-5-nitroso-4-oxochromen-3-yl] 1-O-[2-(2-prop-2-ynoxyethoxy)ethyl] butanedioate
SMILESC#CCOCCOCCOC(=O)CCC(=O)Oc1c(-c2ccc(OC)cc2)oc2c(CC=C(C)C)c(O)cc(N=O)c2c1=O
InChIInChI=1S/C32H33NO11/c1-5-14-40-15-16-41-17-18-42-26(35)12-13-27(36)43-32-29(37)28-24(33-38)19-25(34)23(11-6-20(2)3)31(28)44-30(32)21-7-9-22(39-4)10-8-21/h1,6-10,19,34H,11-18H2,2-4H3
InChIKeyMYQGOUBNQQDAND-UHFFFAOYSA-N
MW607.61 g/mol
LogP4.98
Rot. Bonds16

About 4-O-[7-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-5-nitroso-4-oxochromen-3-yl] 1-O-[2-(2-prop-2-ynoxyethoxy)ethyl] butanedioate

4-O-[7-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-5-nitroso-4-oxochromen-3-yl] 1-O-[2-(2-prop-2-ynoxyethoxy)ethyl] butanedioate (PubChem CID 155404595) has the molecular formula C32H33NO11 and a molecular weight of 607.61 g/mol. Its IUPAC name is 4-O-[7-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-5-nitroso-4-oxochromen-3-yl] 1-O-[2-(2-prop-2-ynoxyethoxy)ethyl] butanedioate.

Molecular Properties

Compound Name4-O-[7-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-5-nitroso-4-oxochromen-3-yl] 1-O-[2-(2-prop-2-ynoxyethoxy)ethyl] butanedioate
PubChem CID155404595
Molecular FormulaC32H33NO11
Molecular Weight607.61 g/mol
Exact Mass607.21
IUPAC Name4-O-[7-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-5-nitroso-4-oxochromen-3-yl] 1-O-[2-(2-prop-2-ynoxyethoxy)ethyl] butanedioate
SMILESC#CCOCCOCCOC(=O)CCC(=O)Oc1c(-c2ccc(OC)cc2)oc2c(CC=C(C)C)c(O)cc(N=O)c2c1=O
InChIInChI=1S/C32H33NO11/c1-5-14-40-15-16-41-17-18-42-26(35)12-13-27(36)43-32-29(37)28-24(33-38)19-25(34)23(11-6-20(2)3)31(28)44-30(32)21-7-9-22(39-4)10-8-21/h1,6-10,19,34H,11-18H2,2-4H3
InChIKeyMYQGOUBNQQDAND-UHFFFAOYSA-N
XLogP4.98
TPSA160.16 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.61
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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
5,7-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
(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
[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
3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
CID 162937183
3-[(3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
CID 123134740
3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
CID 162917107
4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]benzamide
CID 57406233

Frequently Asked Questions

What is the IUPAC name of 4-O-[7-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-5-nitroso-4-oxochromen-3-yl] 1-O-[2-(2-prop-2-ynoxyethoxy)ethyl] butanedioate?
The IUPAC name of 4-O-[7-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-5-nitroso-4-oxochromen-3-yl] 1-O-[2-(2-prop-2-ynoxyethoxy)ethyl] butanedioate (CID 155404595) is 4-O-[7-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-5-nitroso-4-oxochromen-3-yl] 1-O-[2-(2-prop-2-ynoxyethoxy)ethyl] butanedioate.
What is the SMILES notation for 4-O-[7-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-5-nitroso-4-oxochromen-3-yl] 1-O-[2-(2-prop-2-ynoxyethoxy)ethyl] butanedioate?
The canonical SMILES for 4-O-[7-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-5-nitroso-4-oxochromen-3-yl] 1-O-[2-(2-prop-2-ynoxyethoxy)ethyl] butanedioate is C#CCOCCOCCOC(=O)CCC(=O)Oc1c(-c2ccc(OC)cc2)oc2c(CC=C(C)C)c(O)cc(N=O)c2c1=O.
What is the InChIKey of 4-O-[7-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-5-nitroso-4-oxochromen-3-yl] 1-O-[2-(2-prop-2-ynoxyethoxy)ethyl] butanedioate?
The InChIKey is MYQGOUBNQQDAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO11/c1-5-14-40-15-16-41-17-18-42-26(35)12-13-27(36)43-32-29(37)28-24(33-38)19-25(34)23(11-6-20(2)3)31(28)44-30(32)21-7-9-22(39-4)10-8-21/h1,6-10,19,34H,11-18H2,2-4H3.
What are the key properties of 4-O-[7-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-5-nitroso-4-oxochromen-3-yl] 1-O-[2-(2-prop-2-ynoxyethoxy)ethyl] butanedioate?
4-O-[7-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-5-nitroso-4-oxochromen-3-yl] 1-O-[2-(2-prop-2-ynoxyethoxy)ethyl] butanedioate has a molecular weight of 607.61 g/mol, XLogP of 4.98, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[7-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-5-nitroso-4-oxochromen-3-yl] 1-O-[2-(2-prop-2-ynoxyethoxy)ethyl] butanedioate is sourced from PubChem (CID 155404595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).