propan-2-yl (Z)-4-phenylmethoxy-2-[(Z)-4-phenylmethoxybut-2-enoxy]but-2-enoate

C25H30O5 — CID 11361881

IUPACpropan-2-yl (Z)-4-phenylmethoxy-2-[(Z)-4-phenylmethoxybut-2-enoxy]but-2-enoate
SMILESCC(C)OC(=O)/C(=C/COCc1ccccc1)OC/C=C\COCc1ccccc1
InChIInChI=1S/C25H30O5/c1-21(2)30-25(26)24(15-18-28-20-23-13-7-4-8-14-23)29-17-10-9-16-27-19-22-11-5-3-6-12-22/h3-15,21H,16-20H2,1-2H3/b10-9-,24-15-
InChIKeyYNAFXVYKANHOSU-MRPYTUBTSA-N
MW410.51 g/mol
LogP4.83
Rot. Bonds13

About propan-2-yl (Z)-4-phenylmethoxy-2-[(Z)-4-phenylmethoxybut-2-enoxy]but-2-enoate

propan-2-yl (Z)-4-phenylmethoxy-2-[(Z)-4-phenylmethoxybut-2-enoxy]but-2-enoate (PubChem CID 11361881) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is propan-2-yl (Z)-4-phenylmethoxy-2-[(Z)-4-phenylmethoxybut-2-enoxy]but-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-4-phenylmethoxy-2-[(Z)-4-phenylmethoxybut-2-enoxy]but-2-enoate
PubChem CID11361881
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Namepropan-2-yl (Z)-4-phenylmethoxy-2-[(Z)-4-phenylmethoxybut-2-enoxy]but-2-enoate
SMILESCC(C)OC(=O)/C(=C/COCc1ccccc1)OC/C=C\COCc1ccccc1
InChIInChI=1S/C25H30O5/c1-21(2)30-25(26)24(15-18-28-20-23-13-7-4-8-14-23)29-17-10-9-16-27-19-22-11-5-3-6-12-22/h3-15,21H,16-20H2,1-2H3/b10-9-,24-15-
InChIKeyYNAFXVYKANHOSU-MRPYTUBTSA-N
XLogP4.83
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze propan-2-yl (Z)-4-phenylmethoxy-2-[(Z)-4-phenylmethoxybut-2-enoxy]but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(E)-4-phenylmethoxybut-2-enoxy]carbonylcarbamate
CID 101443894
(E,2S)-6-phenylmethoxy-2-propan-2-ylhex-4-enoic acid
CID 54578512
(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410
ethyl 2-oxo-5-phenylmethoxypent-3-enoate
CID 71345997
ethyl (E)-2-isocyano-4-phenylmethoxybut-2-enoate
CID 100944476
[(E)-4-phenylbut-2-enoxy]methylbenzene
CID 20826226
[(Z)-4-phenylmethoxybut-2-enyl] 2-(4-methoxyphenyl)acetate
CID 101184767
5-phenylmethoxypent-3-enal
CID 54324259
ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate
CID 10084732
4-phenylmethoxybut-2-enyl methanesulfonate
CID 85381978
[(E)-4-iodobut-2-enoxy]methylbenzene
CID 11055319
phenyl (E)-4-methoxy-2-phenylmethoxybut-2-enoate
CID 175248962

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-4-phenylmethoxy-2-[(Z)-4-phenylmethoxybut-2-enoxy]but-2-enoate?
The IUPAC name of propan-2-yl (Z)-4-phenylmethoxy-2-[(Z)-4-phenylmethoxybut-2-enoxy]but-2-enoate (CID 11361881) is propan-2-yl (Z)-4-phenylmethoxy-2-[(Z)-4-phenylmethoxybut-2-enoxy]but-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-4-phenylmethoxy-2-[(Z)-4-phenylmethoxybut-2-enoxy]but-2-enoate?
The canonical SMILES for propan-2-yl (Z)-4-phenylmethoxy-2-[(Z)-4-phenylmethoxybut-2-enoxy]but-2-enoate is CC(C)OC(=O)/C(=C/COCc1ccccc1)OC/C=C\COCc1ccccc1.
What is the InChIKey of propan-2-yl (Z)-4-phenylmethoxy-2-[(Z)-4-phenylmethoxybut-2-enoxy]but-2-enoate?
The InChIKey is YNAFXVYKANHOSU-MRPYTUBTSA-N. The full InChI is InChI=1S/C25H30O5/c1-21(2)30-25(26)24(15-18-28-20-23-13-7-4-8-14-23)29-17-10-9-16-27-19-22-11-5-3-6-12-22/h3-15,21H,16-20H2,1-2H3/b10-9-,24-15-.
What are the key properties of propan-2-yl (Z)-4-phenylmethoxy-2-[(Z)-4-phenylmethoxybut-2-enoxy]but-2-enoate?
propan-2-yl (Z)-4-phenylmethoxy-2-[(Z)-4-phenylmethoxybut-2-enoxy]but-2-enoate has a molecular weight of 410.51 g/mol, XLogP of 4.83, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-4-phenylmethoxy-2-[(Z)-4-phenylmethoxybut-2-enoxy]but-2-enoate is sourced from PubChem (CID 11361881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).