2-[4,7-bis(carboxymethyl)-10-[3-[[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]oxy]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C33H45N5O8 — CID 102336246

IUPAC2-[4,7-bis(carboxymethyl)-10-[3-[[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]oxy]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCN(C)c1ccc(-c2cc3cc(OCCCN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)ccc3o2)cc1
InChIInChI=1S/C33H45N5O8/c1-34(2)27-6-4-25(5-7-27)30-21-26-20-28(8-9-29(26)46-30)45-19-3-10-35-11-13-36(22-31(39)40)15-17-38(24-33(43)44)18-16-37(14-12-35)23-32(41)42/h4-9,20-21H,3,10-19,22-24H2,1-2H3,(H,39,40)(H,41,42)(H,43,44)
InChIKeyQDAOXMSMBMNWCX-UHFFFAOYSA-N
MW639.75 g/mol
LogP2.41
Rot. Bonds13

About 2-[4,7-bis(carboxymethyl)-10-[3-[[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]oxy]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[3-[[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]oxy]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 102336246) has the molecular formula C33H45N5O8 and a molecular weight of 639.75 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[3-[[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]oxy]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[3-[[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]oxy]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID102336246
Molecular FormulaC33H45N5O8
Molecular Weight639.75 g/mol
Exact Mass639.33
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[3-[[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]oxy]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCN(C)c1ccc(-c2cc3cc(OCCCN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)ccc3o2)cc1
InChIInChI=1S/C33H45N5O8/c1-34(2)27-6-4-25(5-7-27)30-21-26-20-28(8-9-29(26)46-30)45-19-3-10-35-11-13-36(22-31(39)40)15-17-38(24-33(43)44)18-16-37(14-12-35)23-32(41)42/h4-9,20-21H,3,10-19,22-24H2,1-2H3,(H,39,40)(H,41,42)(H,43,44)
InChIKeyQDAOXMSMBMNWCX-UHFFFAOYSA-N
XLogP2.41
TPSA150.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.75
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4,7-bis(carboxymethyl)-10-[3-[[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]oxy]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

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2-[4-[5-[[3-(4-chlorophenyl)-1-benzofuran-6-yl]oxy]pentyl]piperazin-1-yl]acetic acid
CID 69170887
2-[2-[4-(dimethylamino)phenyl]-4-oxochromen-7-yl]oxy-N-(6-pyrrolidin-1-ylhexyl)acetamide
CID 134138095
4-(5-iodo-1-benzofuran-2-yl)-N,N-dimethylaniline
CID 78075781
CID 88546864
CID 88546864
5-butoxy-1-benzofuran-2-carboxylic acid
CID 67998736
1-[5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-yl]ethanone
CID 90083469
(5-methylfuran-2-yl)-[4-(3-naphthalen-2-yloxypropyl)piperazin-1-yl]methanone
CID 86885930
2-[4-(dimethylamino)phenyl]-6-[2-(2-fluoroethoxy)ethoxy]chromen-4-one
CID 44590881
2-[4-[5-[[3-(4-chlorophenyl)-1,2-benzoxazol-6-yl]oxy]pentyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 25066896
2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid
CID 43521824

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[3-[[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]oxy]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[3-[[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]oxy]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 102336246) is 2-[4,7-bis(carboxymethyl)-10-[3-[[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]oxy]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[3-[[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]oxy]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[3-[[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]oxy]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CN(C)c1ccc(-c2cc3cc(OCCCN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)ccc3o2)cc1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[3-[[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]oxy]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is QDAOXMSMBMNWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O8/c1-34(2)27-6-4-25(5-7-27)30-21-26-20-28(8-9-29(26)46-30)45-19-3-10-35-11-13-36(22-31(39)40)15-17-38(24-33(43)44)18-16-37(14-12-35)23-32(41)42/h4-9,20-21H,3,10-19,22-24H2,1-2H3,(H,39,40)(H,41,42)(H,43,44).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[3-[[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]oxy]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[3-[[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]oxy]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 639.75 g/mol, XLogP of 2.41, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[3-[[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]oxy]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 102336246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).