[2-(4-hydroxy-3-nitro-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] dodecanoate

C30H39NO5 — CID 155683028

IUPAC[2-(4-hydroxy-3-nitro-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] dodecanoate
SMILESC=CCc1ccc(OC(=O)CCCCCCCCCCC)c(-c2cc(CC=C)c(O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C30H39NO5/c1-4-7-8-9-10-11-12-13-14-17-29(32)36-28-19-18-23(15-5-2)20-26(28)25-21-24(16-6-3)30(33)27(22-25)31(34)35/h5-6,18-22,33H,2-4,7-17H2,1H3
InChIKeyOZAASMRCQDNMDZ-UHFFFAOYSA-N
MW493.64 g/mol
LogP8.25
Rot. Bonds17

About [2-(4-hydroxy-3-nitro-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] dodecanoate

[2-(4-hydroxy-3-nitro-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] dodecanoate (PubChem CID 155683028) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is [2-(4-hydroxy-3-nitro-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] dodecanoate.

Molecular Properties

Compound Name[2-(4-hydroxy-3-nitro-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] dodecanoate
PubChem CID155683028
Molecular FormulaC30H39NO5
Molecular Weight493.64 g/mol
Exact Mass493.28
IUPAC Name[2-(4-hydroxy-3-nitro-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] dodecanoate
SMILESC=CCc1ccc(OC(=O)CCCCCCCCCCC)c(-c2cc(CC=C)c(O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C30H39NO5/c1-4-7-8-9-10-11-12-13-14-17-29(32)36-28-19-18-23(15-5-2)20-26(28)25-21-24(16-6-3)30(33)27(22-25)31(34)35/h5-6,18-22,33H,2-4,7-17H2,1H3
InChIKeyOZAASMRCQDNMDZ-UHFFFAOYSA-N
XLogP8.25
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate
CID 67822934
4-(2-dodecoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenol
CID 155030696
4-hexanoyloxy-3-nitrobenzoic acid
CID 14057313
(2-nitrophenyl) hexadecanoate
CID 4072416
N-[2-hydroxy-3-(4-methoxy-3-prop-2-enylphenyl)-5-prop-2-enylphenyl]dodecanamide
CID 127046377
4-(2-hydroxypropyl)-2-(4-methoxy-3-prop-2-enylphenyl)-6-nitrophenol
CID 53392956
[2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate
CID 45269977
bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate
CID 139030994
(2,4-dinitrophenyl) pentanoate
CID 71404931
[2-[4-(2-aminoacetyl)-3-prop-2-enylphenyl]-4-prop-2-enylphenyl] 2-aminoacetate
CID 69170469
(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670
(2-methoxy-4-prop-2-enylphenyl) (Z)-non-5-enoate
CID 140764178

Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxy-3-nitro-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] dodecanoate?
The IUPAC name of [2-(4-hydroxy-3-nitro-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] dodecanoate (CID 155683028) is [2-(4-hydroxy-3-nitro-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] dodecanoate.
What is the SMILES notation for [2-(4-hydroxy-3-nitro-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] dodecanoate?
The canonical SMILES for [2-(4-hydroxy-3-nitro-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] dodecanoate is C=CCc1ccc(OC(=O)CCCCCCCCCCC)c(-c2cc(CC=C)c(O)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [2-(4-hydroxy-3-nitro-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] dodecanoate?
The InChIKey is OZAASMRCQDNMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO5/c1-4-7-8-9-10-11-12-13-14-17-29(32)36-28-19-18-23(15-5-2)20-26(28)25-21-24(16-6-3)30(33)27(22-25)31(34)35/h5-6,18-22,33H,2-4,7-17H2,1H3.
What are the key properties of [2-(4-hydroxy-3-nitro-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] dodecanoate?
[2-(4-hydroxy-3-nitro-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] dodecanoate has a molecular weight of 493.64 g/mol, XLogP of 8.25, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxy-3-nitro-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] dodecanoate is sourced from PubChem (CID 155683028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).