3,5-bis[3-[(2-oxo-2-prop-2-enoxyethyl)-[3-(prop-2-enoxycarbonylamino)propyl]amino]propoxy]benzoic acid

C37H54N4O12 — CID 102170269

IUPAC3,5-bis[3-[(2-oxo-2-prop-2-enoxyethyl)-[3-(prop-2-enoxycarbonylamino)propyl]amino]propoxy]benzoic acid
SMILESC=CCOC(=O)CN(CCCNC(=O)OCC=C)CCCOc1cc(OCCCN(CCCNC(=O)OCC=C)CC(=O)OCC=C)cc(C(=O)O)c1
InChIInChI=1S/C37H54N4O12/c1-5-19-50-33(42)28-40(15-9-13-38-36(46)52-21-7-3)17-11-23-48-31-25-30(35(44)45)26-32(27-31)49-24-12-18-41(29-34(43)51-20-6-2)16-10-14-39-37(47)53-22-8-4/h5-8,25-27H,1-4,9-24,28-29H2,(H,38,46)(H,39,47)(H,44,45)
InChIKeyDYPAPWJTGZALNI-UHFFFAOYSA-N
MW746.86 g/mol
LogP3.59
Rot. Bonds31

About 3,5-bis[3-[(2-oxo-2-prop-2-enoxyethyl)-[3-(prop-2-enoxycarbonylamino)propyl]amino]propoxy]benzoic acid

3,5-bis[3-[(2-oxo-2-prop-2-enoxyethyl)-[3-(prop-2-enoxycarbonylamino)propyl]amino]propoxy]benzoic acid (PubChem CID 102170269) has the molecular formula C37H54N4O12 and a molecular weight of 746.86 g/mol. Its IUPAC name is 3,5-bis[3-[(2-oxo-2-prop-2-enoxyethyl)-[3-(prop-2-enoxycarbonylamino)propyl]amino]propoxy]benzoic acid.

Molecular Properties

Compound Name3,5-bis[3-[(2-oxo-2-prop-2-enoxyethyl)-[3-(prop-2-enoxycarbonylamino)propyl]amino]propoxy]benzoic acid
PubChem CID102170269
Molecular FormulaC37H54N4O12
Molecular Weight746.86 g/mol
Exact Mass746.37
IUPAC Name3,5-bis[3-[(2-oxo-2-prop-2-enoxyethyl)-[3-(prop-2-enoxycarbonylamino)propyl]amino]propoxy]benzoic acid
SMILESC=CCOC(=O)CN(CCCNC(=O)OCC=C)CCCOc1cc(OCCCN(CCCNC(=O)OCC=C)CC(=O)OCC=C)cc(C(=O)O)c1
InChIInChI=1S/C37H54N4O12/c1-5-19-50-33(42)28-40(15-9-13-38-36(46)52-21-7-3)17-11-23-48-31-25-30(35(44)45)26-32(27-31)49-24-12-18-41(29-34(43)51-20-6-2)16-10-14-39-37(47)53-22-8-4/h5-8,25-27H,1-4,9-24,28-29H2,(H,38,46)(H,39,47)(H,44,45)
InChIKeyDYPAPWJTGZALNI-UHFFFAOYSA-N
XLogP3.59
TPSA191.50 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.86
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3,5-bis[3-[(2-oxo-2-prop-2-enoxyethyl)-[3-(prop-2-enoxycarbonylamino)propyl]amino]propoxy]benzoic acid with MolForge

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Related Compounds

3,5-bis[3-(prop-2-enoxycarbonylamino)propylamino]benzoic acid
CID 102048197
3,5-bis(prop-2-enoxy)benzoic acid
CID 3313564
3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]benzoic acid
CID 101266088
2-[prop-2-enoxycarbonyl-[3-(prop-2-enoxycarbonylamino)propyl]amino]acetic acid
CID 88501653
prop-2-enyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate
CID 67919517
prop-2-enyl N-[2-(3-phenoxypropanoylamino)ethyl]carbamate
CID 108573558
3-pent-4-enoxy-5-(trifluoromethyl)benzoic acid
CID 66818587
prop-2-enyl N-[3-[(2-bromoacetyl)amino]propyl]carbamate
CID 140660586
6-(prop-2-enoxycarbonylamino)hexanoic acid
CID 60675511
prop-2-enyl N-[4-[(2-cyanoacetyl)amino]butyl]carbamate
CID 54267162
2-[3-(3,5-dimethylphenoxy)propyl-prop-2-enylamino]acetic acid
CID 79275496
2-[2-(prop-2-enoxycarbonylamino)ethoxy]benzoic acid
CID 166000723

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3-[(2-oxo-2-prop-2-enoxyethyl)-[3-(prop-2-enoxycarbonylamino)propyl]amino]propoxy]benzoic acid?
The IUPAC name of 3,5-bis[3-[(2-oxo-2-prop-2-enoxyethyl)-[3-(prop-2-enoxycarbonylamino)propyl]amino]propoxy]benzoic acid (CID 102170269) is 3,5-bis[3-[(2-oxo-2-prop-2-enoxyethyl)-[3-(prop-2-enoxycarbonylamino)propyl]amino]propoxy]benzoic acid.
What is the SMILES notation for 3,5-bis[3-[(2-oxo-2-prop-2-enoxyethyl)-[3-(prop-2-enoxycarbonylamino)propyl]amino]propoxy]benzoic acid?
The canonical SMILES for 3,5-bis[3-[(2-oxo-2-prop-2-enoxyethyl)-[3-(prop-2-enoxycarbonylamino)propyl]amino]propoxy]benzoic acid is C=CCOC(=O)CN(CCCNC(=O)OCC=C)CCCOc1cc(OCCCN(CCCNC(=O)OCC=C)CC(=O)OCC=C)cc(C(=O)O)c1.
What is the InChIKey of 3,5-bis[3-[(2-oxo-2-prop-2-enoxyethyl)-[3-(prop-2-enoxycarbonylamino)propyl]amino]propoxy]benzoic acid?
The InChIKey is DYPAPWJTGZALNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N4O12/c1-5-19-50-33(42)28-40(15-9-13-38-36(46)52-21-7-3)17-11-23-48-31-25-30(35(44)45)26-32(27-31)49-24-12-18-41(29-34(43)51-20-6-2)16-10-14-39-37(47)53-22-8-4/h5-8,25-27H,1-4,9-24,28-29H2,(H,38,46)(H,39,47)(H,44,45).
What are the key properties of 3,5-bis[3-[(2-oxo-2-prop-2-enoxyethyl)-[3-(prop-2-enoxycarbonylamino)propyl]amino]propoxy]benzoic acid?
3,5-bis[3-[(2-oxo-2-prop-2-enoxyethyl)-[3-(prop-2-enoxycarbonylamino)propyl]amino]propoxy]benzoic acid has a molecular weight of 746.86 g/mol, XLogP of 3.59, 31 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3-[(2-oxo-2-prop-2-enoxyethyl)-[3-(prop-2-enoxycarbonylamino)propyl]amino]propoxy]benzoic acid is sourced from PubChem (CID 102170269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).