2-(4-chlorophenyl)-N-[5-[4-(3,4-dimethoxyphenyl)-3-methylbutanoyl]-1H-pyrrol-2-yl]-2-prop-2-ynoxyacetamide

C28H29ClN2O5 — CID 150618973

IUPAC2-(4-chlorophenyl)-N-[5-[4-(3,4-dimethoxyphenyl)-3-methylbutanoyl]-1H-pyrrol-2-yl]-2-prop-2-ynoxyacetamide
SMILESC#CCOC(C(=O)Nc1ccc(C(=O)CC(C)Cc2ccc(OC)c(OC)c2)[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C28H29ClN2O5/c1-5-14-36-27(20-7-9-21(29)10-8-20)28(33)31-26-13-11-22(30-26)23(32)16-18(2)15-19-6-12-24(34-3)25(17-19)35-4/h1,6-13,17-18,27,30H,14-16H2,2-4H3,(H,31,33)
InChIKeyIVMLAQFGVYZVOE-UHFFFAOYSA-N
MW509.00 g/mol
LogP5.47
Rot. Bonds12

About 2-(4-chlorophenyl)-N-[5-[4-(3,4-dimethoxyphenyl)-3-methylbutanoyl]-1H-pyrrol-2-yl]-2-prop-2-ynoxyacetamide

2-(4-chlorophenyl)-N-[5-[4-(3,4-dimethoxyphenyl)-3-methylbutanoyl]-1H-pyrrol-2-yl]-2-prop-2-ynoxyacetamide (PubChem CID 150618973) has the molecular formula C28H29ClN2O5 and a molecular weight of 509.00 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[5-[4-(3,4-dimethoxyphenyl)-3-methylbutanoyl]-1H-pyrrol-2-yl]-2-prop-2-ynoxyacetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[5-[4-(3,4-dimethoxyphenyl)-3-methylbutanoyl]-1H-pyrrol-2-yl]-2-prop-2-ynoxyacetamide
PubChem CID150618973
Molecular FormulaC28H29ClN2O5
Molecular Weight509.00 g/mol
Exact Mass508.18
IUPAC Name2-(4-chlorophenyl)-N-[5-[4-(3,4-dimethoxyphenyl)-3-methylbutanoyl]-1H-pyrrol-2-yl]-2-prop-2-ynoxyacetamide
SMILESC#CCOC(C(=O)Nc1ccc(C(=O)CC(C)Cc2ccc(OC)c(OC)c2)[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C28H29ClN2O5/c1-5-14-36-27(20-7-9-21(29)10-8-20)28(33)31-26-13-11-22(30-26)23(32)16-18(2)15-19-6-12-24(34-3)25(17-19)35-4/h1,6-13,17-18,27,30H,14-16H2,2-4H3,(H,31,33)
InChIKeyIVMLAQFGVYZVOE-UHFFFAOYSA-N
XLogP5.47
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.00
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 11292824
2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyanilino)ethyl]-2-prop-2-ynoxyacetamide
CID 142702312
2-(4-chlorophenyl)-N-[2-[4-(3-hydroxypropoxy)-3-methoxyphenyl]ethyl]-2-prop-2-ynoxyacetamide
CID 139595354
2-(4-chlorophenyl)-N-[(2R)-2-(3-methoxy-4-prop-2-ynoxyphenoxy)propyl]-2-prop-2-ynoxyacetamide
CID 142702321
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-phenylmethoxyphenoxy)ethyl]-2-prop-2-ynoxyacetamide
CID 142702303
2-(4-chlorophenyl)-N-[2-(2-fluoro-4,5-dimethoxyphenoxy)ethyl]-2-prop-2-ynoxyacetamide
CID 142702362
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-propan-2-yloxyacetamide
CID 45271214
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide;N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]butanamide
CID 161495570
1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-1-prop-2-ynoxypentan-2-one
CID 58202549
(2S)-2-[(E)-but-2-enoxy]-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]acetamide
CID 87960236
N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyacetamide
CID 23446818
2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 23446801

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[5-[4-(3,4-dimethoxyphenyl)-3-methylbutanoyl]-1H-pyrrol-2-yl]-2-prop-2-ynoxyacetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[5-[4-(3,4-dimethoxyphenyl)-3-methylbutanoyl]-1H-pyrrol-2-yl]-2-prop-2-ynoxyacetamide (CID 150618973) is 2-(4-chlorophenyl)-N-[5-[4-(3,4-dimethoxyphenyl)-3-methylbutanoyl]-1H-pyrrol-2-yl]-2-prop-2-ynoxyacetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[5-[4-(3,4-dimethoxyphenyl)-3-methylbutanoyl]-1H-pyrrol-2-yl]-2-prop-2-ynoxyacetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[5-[4-(3,4-dimethoxyphenyl)-3-methylbutanoyl]-1H-pyrrol-2-yl]-2-prop-2-ynoxyacetamide is C#CCOC(C(=O)Nc1ccc(C(=O)CC(C)Cc2ccc(OC)c(OC)c2)[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[5-[4-(3,4-dimethoxyphenyl)-3-methylbutanoyl]-1H-pyrrol-2-yl]-2-prop-2-ynoxyacetamide?
The InChIKey is IVMLAQFGVYZVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O5/c1-5-14-36-27(20-7-9-21(29)10-8-20)28(33)31-26-13-11-22(30-26)23(32)16-18(2)15-19-6-12-24(34-3)25(17-19)35-4/h1,6-13,17-18,27,30H,14-16H2,2-4H3,(H,31,33).
What are the key properties of 2-(4-chlorophenyl)-N-[5-[4-(3,4-dimethoxyphenyl)-3-methylbutanoyl]-1H-pyrrol-2-yl]-2-prop-2-ynoxyacetamide?
2-(4-chlorophenyl)-N-[5-[4-(3,4-dimethoxyphenyl)-3-methylbutanoyl]-1H-pyrrol-2-yl]-2-prop-2-ynoxyacetamide has a molecular weight of 509.00 g/mol, XLogP of 5.47, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[5-[4-(3,4-dimethoxyphenyl)-3-methylbutanoyl]-1H-pyrrol-2-yl]-2-prop-2-ynoxyacetamide is sourced from PubChem (CID 150618973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).